2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid hydrochloride

• ChemBase ID: 241779
• Molecular Formular: C8H10ClNO3S
• Molecular Mass: 235.6879
• Monoisotopic Mass: 235.00699187
• SMILES: c1(C(=O)CC(C(=O)O)N)sccc1.Cl
• Canonical SMILES: OC(=O)C(CC(=O)c1cccs1)N.Cl
• InChI: InChI=1S/C8H9NO3S.ClH/c9-5(8(11)12)4-6(10)7-2-1-3-13-7;/h1-3,5H,4,9H2,(H,11,12);1H
• InChIKey: FTIRMUXXJWVKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid hydrochloride
• Synonyms: 2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22565919
• PubChem SID: 164297689
• PubChem CID: 71756870

CALCULATED PROPERTIES

• Acid pKa: 1.9852701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8154559
• LogD (pH = 7.4): -1.8262699
• Log P: -1.8155975
• Molar Refractivity: 47.2397 cm^3
• Polarizability: 18.555262 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -1.361

Product Information

• Purity: 95%