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

• ChemBase ID: 42421
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(C(CC(=O)O)N)cscc1
• Canonical SMILES: OC(=O)CC(c1cscc1)N
• InChI: InChI=1S/C7H9NO2S/c8-6(3-7(9)10)5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)
• InChIKey: UPDVATYZQLTZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3310-99-4; 94333-62-7
• MDL Number: MFCD00152179
• PubChem SID: 162047184
• PubChem CID: 2764410

CALCULATED PROPERTIES

• Acid pKa: 4.173702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6241976
• LogD (pH = 7.4): -1.6110499
• Log P: -1.6094247
• Molar Refractivity: 42.0914 cm^3
• Polarizability: 16.589668 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C; 208-210°C
• Hydrophobicity(logP): -2.009

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%