2-amino-1-cyclopropylethan-1-one hydrochloride

• ChemBase ID: 246406
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C1(CC1)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)C1CC1.Cl
• InChI: InChI=1S/C5H9NO.ClH/c6-3-5(7)4-1-2-4;/h4H,1-3,6H2;1H
• InChIKey: DYWNFNWTRPBWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-cyclopropylethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-cyclopropylethanone hydrochloride
• Synonyms: 2-amino-1-cyclopropylethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19211572
• PubChem SID: 164302316
• PubChem CID: 55290888

CALCULATED PROPERTIES

• Acid pKa: 16.991468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2878315
• LogD (pH = 7.4): -0.6008981
• Log P: -0.03805381
• Molar Refractivity: 26.9537 cm^3
• Polarizability: 10.811152 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.429

Product Information

• Purity: 95%