(3R)-3-amino-3-(5-chlorothiophen-2-yl)propanoic acid hydrochloride

• ChemBase ID: 236296
• Molecular Formular: C7H9Cl2NO2S
• Molecular Mass: 242.12286
• Monoisotopic Mass: 240.97310489
• SMILES: s1c(ccc1Cl)[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: N[C@@H](c1ccc(s1)Cl)CC(=O)O.Cl
• InChI: InChI=1S/C7H8ClNO2S.ClH/c8-6-2-1-5(12-6)4(9)3-7(10)11;/h1-2,4H,3,9H2,(H,10,11);1H/t4-;/m1./s1
• InChIKey: RYLXELDMJXHSRJ-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-(5-chlorothiophen-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: (3R)-3-amino-3-(5-chlorothiophen-2-yl)propanoic acid hydrochloride
• Synonyms: (3R)-3-amino-3-(5-chlorothiophen-2-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22196564
• PubChem SID: 164292206
• PubChem CID: 71755685

CALCULATED PROPERTIES

• Acid pKa: 3.460449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70885384
• LogD (pH = 7.4): -0.7145849
• Log P: -0.7068678
• Molar Refractivity: 45.8402 cm^3
• Polarizability: 18.591589 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -1.254

Product Information

• Purity: 95%