4-hydroxy-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 287235
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=c1[nH]c2c(ccc(OC)c2)c(O)c1
• Canonical SMILES: COc1cc2[nH]c(=O)cc(c2cc1)O
• InChI: InChI=1S/C10H9NO3/c1-14-6-2-3-7-8(4-6)11-10(13)5-9(7)12/h2-5H,1H3,(H2,11,12,13)
• InChIKey: RUWKOLGTLOFEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-7-methoxy-1H-quinolin-2-one
• Synonyms: 4-Hydroxy-7-methoxy-1H-quinolin-2-one

Database IDs

• CAS Number: 27037-34-9
• MDL Number: MFCD00101261
• PubChem SID: 180672766
• PubChem CID: 54705726

CALCULATED PROPERTIES

• Acid pKa: 7.339254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67969024
• LogD (pH = 7.4): 0.35419893
• Log P: 0.6859242
• Molar Refractivity: 53.6347 cm^3
• Polarizability: 19.299877 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%