3-amino-2-[(thiophen-2-yl)methyl]propanoic acid

• ChemBase ID: 813232
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: C(=O)(C(CN)Cc1sccc1)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccs1
• InChI: InChI=1S/C8H11NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)
• InChIKey: NSOBWGRNNJBKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(thiophen-2-yl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-(thiophen-2-ylmethyl)propanoic acid
• Synonyms: 3-AMINO-2-(THIOPHEN-2-YLMETHYL)PROPANOIC ACID

Database IDs

• CAS Number: 682803-37-8

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

Product Information

• Purity: 98%