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1634-82-8 molecular structure
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2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid

ChemBase ID: 5513
Molecular Formular: C13H10N2O3
Molecular Mass: 242.2301
Monoisotopic Mass: 242.06914219
SMILES and InChIs

SMILES:
c1(c(cccc1)C(=O)O)/N=N/c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)/N=N/c1ccccc1C(=O)O
InChI:
InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+
InChIKey:
DWQOTEPNRWVUDA-CCEZHUSRSA-N

Cite this record

CBID:5513 http://www.chembase.cn/molecule-5513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
2-[2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
IUPAC Traditional name
2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
2-[2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
Synonyms
2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
2-(4-Hydroxyphenylazo)benzoic acid
2-(4-Hydroxyphenylazo)benzoic acid
2-(4'-Hydroxybenzeneazo)benzoic acid
4'-Hydroxyazobenzene-2-carboxylic acid
HABA
HABA
HBABA
2-(4′-Hydroxybenzeneazo)benzoic acid
4′-Hydroxyazobenzene-2-carboxylic acid
2-(4-Hydroxyphenylazo)benzoic acid
2-(4′-羟基苯偶氮)苯甲酸
4′-羟基偶氮苯-2-羧酸
2-(4-羟基苯唑)苯甲酸
2-(对羟基苯偶氮)苯甲酸
CAS Number
1634-82-8
EC Number
216-655-2
MDL Number
MFCD00002428
MFCD00063627
Beilstein Number
1842696
PubChem SID
24878994
99444351
24878992
24895669
24845972
160968941
PubChem CID
5357439

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.361617  H Acceptors
H Donor LogD (pH = 5.5) 1.6077018 
LogD (pH = 7.4) 0.28046763  Log P 3.7331572 
Molar Refractivity 69.6141 cm3 Polarizability 24.512234 Å3
Polar Surface Area 82.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.67  LOG S -3.46 
Solubility (Water) 8.41e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble20 mg/mL, clear expand Show data source
Melting Point
204-208 °C expand Show data source
204-208 °C(lit.) expand Show data source
204-208°C expand Show data source
205-207°C expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% (TLC) expand Show data source
≥98.0% (HPLC/T) expand Show data source
≥99.5% expand Show data source
≥99.5% (HPLC) expand Show data source
98+% expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
puriss. p.a. expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Cation Traces
Ag: ≤1.0 mg/kg expand Show data source
Al: ≤1.0 mg/kg expand Show data source
B: ≤1.0 mg/kg expand Show data source
Ba: ≤1.0 mg/kg expand Show data source
Be: ≤1.0 mg/kg expand Show data source
Bi: ≤1.0 mg/kg expand Show data source
Ca: ≤1.0 mg/kg expand Show data source
Ca: ≤10 mg/kg expand Show data source
Cd: ≤1.0 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤1.0 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤1.0 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤1.0 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤1.0 mg/kg expand Show data source
Fe: ≤50 mg/kg expand Show data source
Ge: ≤1.0 mg/kg expand Show data source
K: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Li: ≤1.0 mg/kg expand Show data source
Mg: ≤1.0 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤1.0 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤100 mg/kg expand Show data source
Na: ≤5 mg/kg expand Show data source
Ni: ≤1.0 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤1.0 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Sn: ≤1.0 mg/kg expand Show data source
Sr: ≤1.0 mg/kg expand Show data source
Tl: ≤1.0 mg/kg expand Show data source
Zn: ≤1.0 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Analyte suitability
glycans expand Show data source
peptides expand Show data source
polymers expand Show data source
proteins expand Show data source
abs.
absorption/337 nm ≥2000 (mol. absorption) expand Show data source
Linear Formula
HOC6H4N=NC6H4CO2H expand Show data source

DETAILS

DETAILS

DrugBank DrugBank MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
DrugBank - DB07880 external link
Drug information: experimental
MP Biomedicals - 02101912 external link
Crystalline
Indicator used in determination of serum albumin.
Sigma Aldrich - 54791 external link
Other Notes
For the determination of serum albumin according to1,2
Sigma Aldrich - H5126 external link
Packaging
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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