1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 4147
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: Cn1c(=O)ccc2ccccc12
• Canonical SMILES: Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
• InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-2-quinolone
• Synonyms: 1-Methyl-2-quinolone; 2-Hydroxy-1-methylquinoline; N-Methylcarbostyril; 1-Methyl-2-quinolinone; 1-甲基-2-喹啉酮

Database IDs

• CAS Number: 606-43-9
• EC Number: 000-000-0
• MDL Number: MFCD00024051
• Beilstein Number: 121318
• PubChem SID: 160967579; 46504985
• PubChem CID: 11820

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4612083
• LogD (pH = 7.4): 1.4612085
• Log P: 1.4612085
• Molar Refractivity: 48.3951 cm^3
• Polarizability: 17.994314 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.36
• LOG S: -1.12
• Solubility (Water): 1.21e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%

DETAILS

DrugBank - DB04580

Drug information: experimental