3-amino-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 35134
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: C(C(=O)O)C(c1sccc1)N
• Canonical SMILES: OC(=O)CC(c1cccs1)N
• InChI: InChI=1S/C7H9NO2S/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)
• InChIKey: GYAYLYLPTPXESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-Amino-3-(2-thienyl)propanoic acid; 3-amino-3-thien-2-ylpropanoic acid

Database IDs

• CAS Number: 18389-46-3; 73495-10-0
• MDL Number: MFCD00152178
• PubChem SID: 160998441
• PubChem CID: 249306

CALCULATED PROPERTIES

• Acid pKa: 4.132462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4900001
• LogD (pH = 7.4): -1.4800475
• Log P: -1.4773291
• Molar Refractivity: 41.8755 cm^3
• Polarizability: 16.59244 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 219 - 221°C
• Hydrophobicity(logP): -2.009

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%