2-amino-3-(5-chloro-1-benzothiophen-3-yl)propanoic acid

• ChemBase ID: 77623
• Molecular Formular: C11H10ClNO2S
• Molecular Mass: 255.7206
• Monoisotopic Mass: 255.01207725
• SMILES: s1c2c(cc(cc2)Cl)c(c1)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C11H10ClNO2S/c12-7-1-2-10-8(4-7)6(5-16-10)3-9(13)11(14)15/h1-2,4-5,9H,3,13H2,(H,14,15)
• InChIKey: HXBRBQZLKTWTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-chloro-1-benzothiophen-3-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(5-chloro-1-benzothiophen-3-yl)propanoic acid
• Synonyms: 2-Amino-3-(5-chlorobenzo[b]thiophen-3-yl)propionic acid, tech.

Database IDs

• MDL Number: MFCD00830890
• PubChem SID: 162042495
• PubChem CID: 427094

CALCULATED PROPERTIES

• Acid pKa: 2.5459223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2958232
• LogD (pH = 7.4): 0.29159316
• Log P: 0.29596892
• Molar Refractivity: 63.2612 cm^3
• Polarizability: 25.928148 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-225°C

Safety Information

• Storage Warning: Irritant