decahydroquinolin-4-one

• ChemBase ID: 51449
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: N1CCC(=O)C2CCCCC12
• Canonical SMILES: O=C1CCNC2C1CCCC2
• InChI: InChI=1S/C9H15NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,10H,1-6H2
• InChIKey: VZTBFFGJFFYFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroquinolin-4-one
• IUPAC Traditional name: octahydro-1H-quinolin-4-one
• Synonyms: Octahydro-4(1H)-quinolinone; Octahydro-4(1H)-quinolinone; 八氢-4-(1H)-喹啉酮

Database IDs

• CAS Number: 58869-89-9
• MDL Number: MFCD02734410
• PubChem SID: 162056212
• PubChem CID: 3143020

CALCULATED PROPERTIES

• Acid pKa: 17.898241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5288283
• LogD (pH = 7.4): 0.15416509
• Log P: 1.2530113
• Molar Refractivity: 43.4849 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%