(R)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride

C₁₁H₁₆ClNO₂CAS 269398-82-5229.70 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₁₁H₁₆ClNO₂
Molar mass: 229.70 g/mol
Exact mass: 229.0870 Da
logP: 1.76Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: Rin 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

269398-82-5

SMILES

CC1=CC(=CC=C1)C[C@H](CC(=O)O)N.Cl

InChIKey

CQHTUCDBCBKMKL-HNCPQSOCSA-N

InChI

InChI=1S/C11H15NO2.ClH/c1-8-3-2-4-9(5-8)6-10(12)7-11(13)14;/h2-5,10H,6-7,12H2,1H3,(H,13,14);1H/t10-;/m1./s1

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

Names and synonyms

1 names

(R)-3-Amino-4-(m-tolyl)butanoic acid hydrochloride

Work with (R)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride

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.

(S)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride270062-92-5Free base, enantiomer

Similar compounds

(S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-273 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-473 % similar (S)-3-Amino-4-(3-chlorophenyl)butanoic acid hydrochloride270596-38-870 % similar β-Aminobenzenebutanoic acid15099-85-165 % similar (βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-464 % similar (R)-3-Amino-4-(2-naphthyl)butanoic acid hydrochloride269398-90-563 % similar (S)-3-Amino-4-(2-naphthyl)butanoic acid hydrochloride270063-39-363 % similar (R)-3-Amino-4-(3-pyridyl)-butyric acid-2hcl269396-64-760 % similar

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

Same formula

2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine117977-20-5 (S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride167834-24-4 (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-9 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride2328-12-3 Phenylalanine ethyl ester hydrochloride3182-93-2 H-D-Phe-oet hcl63060-94-6

Elsewhere

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