6-hydroxy-7-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 65449
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)c2c(c(ccc2CN1)O)C
• Canonical SMILES: O=C1NCc2c1c(C)c(cc2)O
• InChI: InChI=1S/C9H9NO2/c1-5-7(11)3-2-6-4-10-9(12)8(5)6/h2-3,11H,4H2,1H3,(H,10,12)
• InChIKey: DMYHFZSFHVSUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-7-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-hydroxy-7-methyl-2,3-dihydroisoindol-1-one
• Synonyms: 6-Hydroxy-7-methyl-2,3-dihydro-1H-isoindol-1-one

Database IDs

• MDL Number: MFCD12924307
• PubChem SID: 162031188
• PubChem CID: 66545208

CALCULATED PROPERTIES

• Acid pKa: 9.24086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0085671
• LogD (pH = 7.4): 1.0024631
• Log P: 1.0086455
• Molar Refractivity: 45.6098 cm^3
• Polarizability: 16.653341 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%