chempirical

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

C8H12ClNO2SCAS 269726-91-2221.70 g/mol

Open in Covalent MOL file
SOOHNH2HCl
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H12ClNO2S
Molar mass
221.70 g/mol
Exact mass
221.0277 Da
logP
1.51Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 3
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
269726-91-2
SMILES
C1=CSC=C1C[C@H](CC(=O)O)N.Cl
InChIKey
QDZZLMYYGBIDFT-OGFXRTJISA-N
InChI
InChI=1S/C8H11NO2S.ClH/c9-7(4-8(10)11)3-6-1-2-12-5-6;/h1-2,5,7H,3-4,9H2,(H,10,11);1H/t7-;/m1./s1

Weigh it out

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

Work with (R)-3-Amino-4-(3-thienyl)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.

(βS)-β-Amino-3-thiophenebutanoic acid270262-99-2Free base, enantiomer

Similar compounds

(S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-267 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-467 % similar (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-962 % similar (S)-3-Amino-4-(4-bromophenyl)butanoic acid hydrochloride270062-84-562 % similar (S)-3-Amino-4-(4-fluorophenyl)butanoic acid hydrochloride270596-53-762 % similar β-Aminobenzenebutanoic acid15099-85-159 % similar (R)-3-Amino-4-(3-pyridyl)-butyric acid-2hcl269396-64-758 % similar (R)-3-Amino-4-(2-naphthyl)butanoic acid hydrochloride269398-90-558 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook