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716-61-0 molecular structure
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(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

ChemBase ID: 144898
Molecular Formular: C9H12N2O4
Molecular Mass: 212.20258
Monoisotopic Mass: 212.07970687
SMILES and InChIs

SMILES:
c1cc(ccc1[C@H]([C@@H](CO)N)O)[N+](=O)[O-]
Canonical SMILES:
OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)N
InChI:
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1
InChIKey:
OCYJXSUPZMNXEN-RKDXNWHRSA-N

Cite this record

CBID:144898 http://www.chembase.cn/molecule-144898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
IUPAC Traditional name
(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
Synonyms
(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol
D-(-)-threo-2-Amino-1-(p-nitrophenyl)-1,3-propanediol
Chloramphenicol base
(1R,2R)-(-)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
D-(-)-苏-1-对硝基苯基-2-氨基-1,3-丙二醇
氯霉素碱
(1R,2R)-(-)-2-氨基-1-(4-硝基苯基)-1,3-丙二醇
CAS Number
716-61-0
EC Number
211-938-7
MDL Number
MFCD00078126
PubChem SID
24891170
162239110
PubChem CID
69745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.587292  H Acceptors
H Donor LogD (pH = 5.5) -3.0474396 
LogD (pH = 7.4) -1.5777653  Log P -0.22167145 
Molar Refractivity 52.7769 cm3 Polarizability 20.542435 Å3
Polar Surface Area 109.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-165 °C(lit.) expand Show data source
Optical Rotation
[α]25/D -30°, c = 1 in 6 M HCl expand Show data source
RTECS
TY3100000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3259 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-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
RID/ADR
UN 3259 8/PG 3 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
HOCH2CH(NH2)CH(C6H4NO2)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A70704 external link
Packaging
10, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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