chempirical

2-Amino-1-(4-nitrophenyl)-1,3-propanediol

C9H12N2O4CAS 119-62-0212.20 g/mol

Open in Covalent MOL file
H2NHOHON+OO−
AlcoholNitroPrimary amine

Properties

Molecular formula
C9H12N2O4
Molar mass
212.20 g/mol
Exact mass
212.0797 Da
Melting point
161–162 °C
logP
-0.05Crippen estimate
Polar surface area
109.6 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
119-62-0
SMILES
NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey
OCYJXSUPZMNXEN-UHFFFAOYSA-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

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Names and synonyms

9 names
  • 1,3-Propanediol, 2-amino-1-(4-nitrophenyl)-
  • 1,3-Propanediol, 2-amino-1-(p-nitrophenyl)-
  • 1-(p-Nitrophenyl)-2-amino-1,3-propanediol
  • p-Nitrophenyl-2-amino-1,3-propanediol
  • 2-Amino-1-p-nitrophenyl-1,3-propanediol
  • 1-(p-Nitrophenyl)-1,3-dihydroxy-2-aminopropane
  • 1-(4-Nitrophenyl)-2-amino-1,3-propanediol
  • 1-(4-Nitrophenyl)-2-aminopropane-1,3-diol
  • NSC 163951

Work with 2-Amino-1-(4-nitrophenyl)-1,3-propanediol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chloramphenicol base716-61-0Defined stereoisomer (1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol2964-48-9Defined stereoisomer

Similar compounds

1-(4-Nitrophenyl)-1,2,3-propanetriol2207-68-369 % similar (1S,2S)-2-Amino-1-phenyl-1,3-propanediol28143-91-155 % similar (1R,2R)-2-Amino-1-phenyl-1,3-propanediol46032-98-855 % similar Chloramphenicol2787-09-953 % similar (-)-Chloramphenicol56-75-753 % similar (1S,2S)-2-Amino-1-[4-(methylthio)phenyl]-1,3-propanediol16854-32-351 % similar 3-Amino-3-(4-nitrophenyl)propanoic Acid102308-62-348 % similar 2-(4-Nitrophenyl)ethanol100-27-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Hydroxy-3,5-dimethoxybenzoic acid hydrazide1443-76-1 3,5-(Diethoxycarbonyl)-1H-pyrazole37687-24-4 2',3'-Dideoxyuridine5983-09-5 4-Hydroxypropylamino-3-nitrophenol92952-81-3

Elsewhere

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