4-aminopentan-2-one

• ChemBase ID: 277531
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C(C(=O)C)C(N)C
• Canonical SMILES: CC(CC(=O)C)N
• InChI: InChI=1S/C5H11NO/c1-4(6)3-5(2)7/h4H,3,6H2,1-2H3
• InChIKey: PKFKYVFWCVEVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopentan-2-one
• IUPAC Traditional name: 4-aminopentan-2-one
• Synonyms: 4-aminopentan-2-one

Database IDs

• CAS Number: 19010-87-8
• MDL Number: MFCD00624393
• PubChem SID: 164333441
• PubChem CID: 4861314

CALCULATED PROPERTIES

• Acid pKa: 18.631105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1787105
• LogD (pH = 7.4): -2.5463023
• Log P: -0.16426228
• Molar Refractivity: 28.6727 cm^3
• Polarizability: 11.537048 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.378

Product Information

• Purity: 95%