4-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 51271
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12[nH]c(=O)cc(c1CCCC2)C
• Canonical SMILES: Cc1cc(=O)[nH]c2c1CCCC2
• InChI: InChI=1S/C10H13NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: DKNZOMYQYUQHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 4-methyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 4-Methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

Database IDs

• CAS Number: 16236-70-7
• MDL Number: MFCD04037462
• PubChem SID: 162056034
• PubChem CID: 289263

CALCULATED PROPERTIES

• Acid pKa: 12.04609
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2090222
• LogD (pH = 7.4): 1.2090136
• Log P: 1.2090223
• Molar Refractivity: 49.7512 cm^3
• Polarizability: 18.41529 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254 °C; 252-254°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%