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

C₁₀H₁₃BrClNO₂CAS 270062-84-5294.57 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₀H₁₃BrClNO₂
Molar mass: 294.57 g/mol
Exact mass: 292.9818 Da
logP: 2.22Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: 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 the 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

270062-84-5

SMILES

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

InChIKey

QMUGXLUXLGZZSC-FVGYRXGTSA-N

InChI

InChI=1S/C10H12BrNO2.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-bromophenyl)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-fluorophenyl)butanoic acid hydrochloride270596-53-770 % 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 (R)-3-Amino-4-(2-naphthyl)butanoic acid hydrochloride269398-90-561 % similar

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

Elsewhere

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