3-amino-1-(thiophen-2-yl)butan-1-one hydrochloride

• ChemBase ID: 242337
• Molecular Formular: C8H12ClNOS
• Molecular Mass: 205.70498
• Monoisotopic Mass: 205.03281269
• SMILES: c1(C(=O)CC(N)C)sccc1.Cl
• Canonical SMILES: CC(CC(=O)c1cccs1)N.Cl
• InChI: InChI=1S/C8H11NOS.ClH/c1-6(9)5-7(10)8-3-2-4-11-8;/h2-4,6H,5,9H2,1H3;1H
• InChIKey: XJIIXLBPDBSKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(thiophen-2-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(thiophen-2-yl)butan-1-one hydrochloride
• Synonyms: 3-amino-1-(thiophen-2-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22566036
• PubChem SID: 164298247
• PubChem CID: 68922794

CALCULATED PROPERTIES

• Polarizability: 17.942507 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.110221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8330027
• LogD (pH = 7.4): -1.0782285
• Log P: 1.1732327
• Molar Refractivity: 45.8286 cm^3

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%