5-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 245850
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)N(Cc2c1ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)CN(C2=O)C
• InChI: InChI=1S/C9H9NO2/c1-10-5-6-4-7(11)2-3-8(6)9(10)12/h2-4,11H,5H2,1H3
• InChIKey: IQMXSOJFRNHTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-hydroxy-2-methyl-3H-isoindol-1-one
• Synonyms: 5-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one

Database IDs

• MDL Number: MFCD12924811
• PubChem SID: 164301760
• PubChem CID: 13897381

CALCULATED PROPERTIES

• Acid pKa: 8.364519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7183111
• LogD (pH = 7.4): 0.67446715
• Log P: 0.7189002
• Molar Refractivity: 45.4653 cm^3
• Polarizability: 16.725529 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%