(1S,2S)-2-Amino-1-phenyl-1,3-propanediol

C₉H₁₃NO₂CAS 28143-91-1167.21 g/mol

Open in Covalent MOL file

Alcohol Primary amine

Properties

Molecular formula: C₉H₁₃NO₂
Molar mass: 167.21 g/mol
Exact mass: 167.0946 Da
logP: 0.04Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

28143-91-1

SMILES

N[C@@H](CO)[C@@H](O)c1ccccc1

InChIKey

JUCGVCVPNPBJIG-IUCAKERBSA-N

InChI

InChI=1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m0/s1

Weigh it out

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

Names and synonyms

10 names

1,3-Propanediol, 2-amino-1-phenyl-, (1S,2S)-
1,3-Propanediol, 2-amino-1-phenyl-, L-threo-(+)-
1,3-Propanediol, 2-amino-1-phenyl-, [S-(R*,R*)]-
L-(+)-Threo-1-Phenyl-2-amino-1,3-propanediol
L-Threo-1-Phenyl-2-amino-1,3-propanediol
(2S,3S)-3-Phenylpropane-2-amine-1,3-diol
(1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol
(1S,2S)-(+)-1-Phenyl-2-amino-1,3-propanediol
(S,S)-2-Amino-1-phenyl-1,3-propanediol
(1S,2S)-2-Amino-1-phenylpropan-1,3-diol

Work with (1S,2S)-2-Amino-1-phenyl-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.

(1R,2R)-2-Amino-1-phenyl-1,3-propanediol46032-98-8Enantiomer

Similar compounds

(1S,2S)-2-Amino-1-[4-(methylthio)phenyl]-1,3-propanediol16854-32-360 % similar 2-Amino-1-(4-nitrophenyl)-1,3-propanediol119-62-055 % similar (1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol2964-48-955 % similar Chloramphenicol base716-61-055 % similar (S,S)-(-)-Hydrobenzoin2325-10-254 % similar (R,R)-Hydrobenzoin52340-78-054 % similar Rel-(1R,2S)-1,2-Diphenyl-1,2-ethanediol579-43-154 % similar Hydrobenzoin655-48-154 % similar

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

Same formula

Azaspirodecanedione1075-89-4 1-Cyanocyclohexaneacetic acid133481-09-1 2-(2-Methoxyphenoxy)ethanamine1836-62-0 2,4-Dimethoxybenzylamine20781-20-8 2,6-Dimethoxybenzylamine20781-22-0 Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate2199-44-2 Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-1 2,5-Dimethoxybenzenemethanamine3275-95-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook