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3012-65-5 molecular structure
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2-hydroxypropane-1,2,3-tricarboxylic acid diamine

ChemBase ID: 103630
Molecular Formular: C6H14N2O7
Molecular Mass: 226.18456
Monoisotopic Mass: 226.0801008
SMILES and InChIs

SMILES:
N.N.OC(=O)CC(O)(CC(=O)O)C(=O)O
Canonical SMILES:
OC(=O)C(CC(=O)O)(CC(=O)O)O.N.N
InChI:
InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKey:
YXVFQADLFFNVDS-UHFFFAOYSA-N

Cite this record

CBID:103630 http://www.chembase.cn/molecule-103630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxypropane-1,2,3-tricarboxylic acid diamine
IUPAC Traditional name
citro diamine
Synonyms
Ammonium hydrogen citrate solution
Diammonium hydrogen citrate solution
Ammonium citrate dibasic solution
Ammonium citrate dibasic
Ammonium hydrogencitrate
Citric acid ammonium salt
Diammonium hydrogen citrate
AMMONIUM CITRATE, DIBASIC, ACS
枸椽酸氢二铵
柠檬酸 铵盐
柠檬酸氢二铵
柠檬酸铵 二元
CAS Number
3012-65-5
EC Number
221-146-3
MDL Number
MFCD00013068
Beilstein Number
4925760
PubChem SID
24854875
24846458
24855096
162090949
PubChem CID
13710713

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 35.6239 cm3 Polarizability 14.4795475 Å3
Polar Surface Area 132.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble1 M at 20 °C, clear, colorless expand Show data source
Density
1.22 g/mL at 20 °C expand Show data source
Vapor Density
1.8 (vs air) expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.05 expand Show data source
λ: 280 nm Amax: 0.03 expand Show data source
pH
4.0-5.5 (25 °C, 1 M in H2O) expand Show data source
4.5-5.5 (20 °C, 5%) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
GE7545000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
36/37 expand Show data source
Safety Statements
26 expand Show data source
Emergency Response Guidebook(ERG) Number
171 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
~98% (capillary GC) expand Show data source
≥98% expand Show data source
≥98.0% (T) expand Show data source
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
98% expand Show data source
98.0-102.0% expand Show data source
98.0-103.0% (ACS specification) expand Show data source
98-100% expand Show data source
Concentration
2.5 M in H2O expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
JIS special grade expand Show data source
puriss. expand Show data source
puriss. p.a. expand Show data source
purum p.a. expand Show data source
REAGENT expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
suitable for atomic absorption spectrometry expand Show data source
Ignition Residue
≤0.01% expand Show data source
≤0.01% (as SO4) expand Show data source
Impurities
≤0.001% heavy metals (as Pb) expand Show data source
≤0.005% insolubles expand Show data source
≤2% water expand Show data source
insoluble matter, passes filter test expand Show data source
oxalate, passes test(lim ~0.05%) expand Show data source
Cation Traces
Al: ≤1 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤1 mg/kg expand Show data source
Bi: ≤1 mg/kg expand Show data source
Ca: ≤10 mg/kg expand Show data source
Ca: ≤5 mg/kg expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤1 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Cd: ≤50 mg/kg expand Show data source
Co: ≤1 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Co: ≤50 mg/kg expand Show data source
Cr: ≤1 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤1 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: ≤0.001% expand Show data source
Fe: ≤1 mg/kg expand Show data source
Fe: ≤10 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
Fe: ≤50 mg/kg expand Show data source
heavy metals (as Pb): ≤5 ppm expand Show data source
K: ≤20 mg/kg expand Show data source
K: ≤500 mg/kg expand Show data source
Li: ≤1 mg/kg expand Show data source
Mg: ≤1 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤1 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤1 mg/kg expand Show data source
Na: ≤100 mg/kg expand Show data source
Na: ≤20 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤1 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: ≤1 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Sr: ≤1 mg/kg expand Show data source
Zn: ≤1 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Zn: ≤50 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤0.001% expand Show data source
chloride (Cl-): ≤10 mg/kg expand Show data source
chloride (Cl-): ≤5 mg/kg expand Show data source
chloride (Cl-): ≤50 mg/kg expand Show data source
oxalate (C2O42-): ≤500 mg/kg expand Show data source
phosphate (PO43-): ≤5 mg/kg expand Show data source
phosphate (PO43-): ≤5 ppm expand Show data source
sulfate (SO42-): ≤0.005% expand Show data source
sulfate (SO42-): ≤100 mg/kg expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
λ
1 M in H2O expand Show data source
Product Line
BioUltra expand Show data source
Linear Formula
(NH4)2C6H6O7 expand Show data source
HOC(CO2H)(CH2CO2NH4)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152494 external link
ACS Reagent Grade
Purity: 98-100%
Sigma Aldrich - 247561 external link
Packaging
100, 500 g in poly bottle
2.5 kg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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