5-hydroxy-2-methyl-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 115395
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(=O)c2c(ccn1C)c(O)ccc2
• Canonical SMILES: Cn1ccc2c(c1=O)cccc2O
• InChI: InChI=1S/C10H9NO2/c1-11-6-5-7-8(10(11)13)3-2-4-9(7)12/h2-6,12H,1H3
• InChIKey: GFKCIDMEXINYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-hydroxy-2-methylisoquinolin-1-one
• Synonyms: 5-hydroxy-2-methylisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD11986505
• PubChem SID: 162101310
• PubChem CID: 20645403

CALCULATED PROPERTIES

• Acid pKa: 8.706789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2440726
• LogD (pH = 7.4): 1.223565
• Log P: 1.2443404
• Molar Refractivity: 50.3134 cm^3
• Polarizability: 18.393604 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.347

Product Information

• Purity: 95+%