4-amino-1-phenylbutan-1-one

• ChemBase ID: 796815
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=O)(CCCN)c1ccccc1
• Canonical SMILES: NCCCC(=O)c1ccccc1
• InChI: InChI=1S/C10H13NO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2
• InChIKey: YVZLEAGJRDBABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-phenylbutan-1-one
• IUPAC Traditional name: 4-amino-1-phenylbutan-1-one
• Synonyms: 4-AMino-1-phenylbutan-1-one

Database IDs

• CAS Number: 1688-71-7

CALCULATED PROPERTIES

• Acid pKa: 16.423971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8774191
• LogD (pH = 7.4): -1.1720855
• Log P: 1.1324375
• Molar Refractivity: 49.2749 cm^3
• Polarizability: 19.286232 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%