2-amino-1-(thiophen-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 271988
• Molecular Formular: C6H8ClNOS
• Molecular Mass: 177.65182
• Monoisotopic Mass: 177.00151256
• SMILES: c1(C(=O)CN)sccc1.Cl
• Canonical SMILES: NCC(=O)c1cccs1.Cl
• InChI: InChI=1S/C6H7NOS.ClH/c7-4-5(8)6-2-1-3-9-6;/h1-3H,4,7H2;1H
• InChIKey: RNJUEQIEGMCUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(thiophen-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(thiophen-2-yl)ethanone hydrochloride
• Synonyms: 2-amino-1-(thiophen-2-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00159551
• PubChem SID: 164327898
• PubChem CID: 12609833

CALCULATED PROPERTIES

• Acid pKa: 17.13104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1048343
• LogD (pH = 7.4): 0.3327127
• Log P: 0.51964486
• Molar Refractivity: 36.7104 cm^3
• Polarizability: 14.270802 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.312

Product Information

• Purity: 95%