isoquinolin-3-ylmethanol

• ChemBase ID: 67063
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: C(O)c1ncc2c(c1)cccc2
• Canonical SMILES: OCc1ncc2c(c1)cccc2
• InChI: InChI=1S/C10H9NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-6,12H,7H2
• InChIKey: CMGQQHGOFWZGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-3-ylmethanol
• IUPAC Traditional name: isoquinolin-3-ylmethanol
• Synonyms: Isoquinolin-3-ylmethanol

Database IDs

• CAS Number: 76884-34-9
• MDL Number: MFCD01859798
• PubChem SID: 162032799
• PubChem CID: 12874869

CALCULATED PROPERTIES

• Acid pKa: 14.1946335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9772333
• LogD (pH = 7.4): 1.0580298
• Log P: 1.0591723
• Molar Refractivity: 46.645 cm^3
• Polarizability: 19.447174 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%