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

• ChemBase ID: 237820
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1(C(=O)CC(N)C)occc1.Cl
• Canonical SMILES: CC(CC(=O)c1ccco1)N.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-6(9)5-7(10)8-3-2-4-11-8;/h2-4,6H,5,9H2,1H3;1H
• InChIKey: ABAHDTQKSYSZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375271
• PubChem SID: 164293730
• PubChem CID: 71756013

CALCULATED PROPERTIES

• Acid pKa: 14.521394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.685548
• LogD (pH = 7.4): -1.9296265
• Log P: 0.3205979
• Molar Refractivity: 41.3296 cm^3
• Polarizability: 16.150976 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.392

Product Information

• Purity: 95%