2-hydroxy-4-methyl-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 813932
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1Cc2c(C(=O)C1)c(cc(n2)O)C
• Canonical SMILES: Oc1cc(C)c2c(n1)CCCC2=O
• InChI: InChI=1S/C10H11NO2/c1-6-5-9(13)11-7-3-2-4-8(12)10(6)7/h5H,2-4H2,1H3,(H,11,13)
• InChIKey: XPZFYNGHMRAKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2-hydroxy-4-methyl-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 2-hydroxy-4-methyl-7,8-dihydroquinolin-5(6H)-one

Database IDs

• CAS Number: 29707-35-5

CALCULATED PROPERTIES

• Acid pKa: 9.659168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7415994
• LogD (pH = 7.4): 1.7393271
• Log P: 1.7416818
• Molar Refractivity: 49.0816 cm^3
• Polarizability: 18.49903 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%