(S)-3-Amino-4-(4-fluorophenyl)butanoic acid hydrochloride

C₁₀H₁₃ClFNO₂CAS 270596-53-7233.67 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₀H₁₃ClFNO₂
Molar mass: 233.67 g/mol
Exact mass: 233.0619 Da
logP: 1.59Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

270596-53-7

SMILES

C1=CC(=CC=C1C[C@@H](CC(=O)O)N)F.Cl

InChIKey

QCJJUEQWIMCTAA-FVGYRXGTSA-N

InChI

InChI=1S/C10H12FNO2.ClH/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14;/h1-4,9H,5-6,12H2,(H,13,14);1H/t9-;/m0./s1

Weigh it out

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Work with (S)-3-Amino-4-(4-fluorophenyl)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

Similar compounds

(S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-271 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-471 % similar (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-970 % similar (S)-3-Amino-4-(4-bromophenyl)butanoic acid hydrochloride270062-84-570 % similar (βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-466 % similar β-Aminobenzenebutanoic acid15099-85-163 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-363 % similar (R)-3-Amino-4-(3-thienyl)butanoic acid hydrochloride269726-91-262 % similar

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

Same formula

(S)-3-Amino-4-(2-fluorophenyl)butanoic acid hydrochloride246876-92-6

Elsewhere

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