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

C₉H₁₂N₂O₄CAS 2964-48-9212.20 g/mol

Open in Covalent MOL file

Alcohol Nitro Primary amine

Properties

Molecular formula: C₉H₁₂N₂O₄
Molar mass: 212.20 g/mol
Exact mass: 212.0797 Da
Melting point: 163–164 °C
logP: -0.05Crippen estimate
Polar surface area: 109.6 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 4
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

2964-48-9

SMILES

N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1

InChIKey

OCYJXSUPZMNXEN-IUCAKERBSA-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-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all

1,3-Propanediol, 2-amino-1-(4-nitrophenyl)-, (1S,2S)-
1,3-Propanediol, 2-amino-1-(p-nitrophenyl)-, L-threo-(+)-
1,3-Propanediol, 2-amino-1-(4-nitrophenyl)-, [S-(R*,R*)]-
Threomine
L-(+)-Threo-1-(p-Nitrophenyl)-2-amino-1,3-propanediol
L-(p-Nitrophenyl)-2-amino-1,3-propanediol
Dextramine
L-Threo-(+)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
L-1-(p-Nitrophenyl)-2-aminopropane-1,3-diol
Threo-(1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
(1S,2S)-(+)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
NSC 12466
(2S,3S)-2-Amino-3-(4-nitrophenyl)propane-1,3-diol

Work with (1S,2S)-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 base716-61-0Enantiomer 2-Amino-1-(4-nitrophenyl)-1,3-propanediol119-62-0Stereo not defined

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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