(S)-3-(4-Chlorophenyl)-beta-alaninol

C₉H₁₂ClNOCAS 886061-26-3185.65 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Primary amine

Properties

Molecular formula: C₉H₁₂ClNO
Molar mass: 185.65 g/mol
Exact mass: 185.0607 Da
logP: 1.72Crippen estimate
Polar surface area: 46.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

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

886061-26-3

SMILES

C1=CC(=CC=C1[C@H](CCO)N)Cl

InChIKey

JGNACDMQJLVKIU-VIFPVBQESA-N

InChI

InChI=1S/C9H12ClNO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,9,12H,5-6,11H2/t9-/m0/s1

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Names and synonyms

1 names

(3S)-3-Amino-3-(4-chlorophenyl)propan-1-ol

Work with (S)-3-(4-Chlorophenyl)-beta-alaninol

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

Similar compounds

γ-Aminobenzenepropanol14593-04-563 % similar (R)-3-Amino-3-phenylpropan-1-ol170564-98-463 % similar (S)-1-Phenyl-3-propanolamine82769-76-463 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-351 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-451 % similar 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-851 % similar 4-Chlorobenzeneethanol1875-88-345 % similar α-Amino-4-chlorobenzeneacetic acid6212-33-543 % similar

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

Same formula

(N)Chroman-4-amine hydrochloride1035093-81-2 Ethyl benzimidate hydrochloride5333-86-8 2-Amino-1-(4-chlorophenyl)propan-1-ol57908-21-1 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine84006-10-0

Elsewhere

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