3-amino-2-(thiophen-2-ylmethyl)propanoic acid hydrochloride

• ChemBase ID: 244136
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: C(C(=O)O)(Cc1sccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1cccs1.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c9-5-6(8(10)11)4-7-2-1-3-12-7;/h1-3,6H,4-5,9H2,(H,10,11);1H
• InChIKey: LSJANKRSTVGJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(thiophen-2-ylmethyl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2-(thiophen-2-ylmethyl)propanoic acid hydrochloride
• Synonyms: 3-amino-2-(thiophen-2-ylmethyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22628452
• PubChem SID: 164300046
• PubChem CID: 71757422

CALCULATED PROPERTIES

• Acid pKa: 4.2669406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1589988
• LogD (pH = 7.4): -1.1395812
• Log P: -1.1395481
• Molar Refractivity: 47.0172 cm^3
• Polarizability: 18.420721 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.62

Product Information

• Purity: 95%