isoquinolin-1-ylmethanol

• ChemBase ID: 80528
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1c(c2ccccc2cc1)CO
• Canonical SMILES: OCc1nccc2c1cccc2
• InChI: InChI=1S/C10H9NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-6,12H,7H2
• InChIKey: HQABEHZXAJHCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-1-ylmethanol
• IUPAC Traditional name: isoquinolin-1-ylmethanol
• Synonyms: (Isoquinolin-1-yl)methanol; 1-(Hydroxymethyl)-2-azanaphthalene; 1-(Hydroxymethyl)isoquinoline

Database IDs

• CAS Number: 27311-63-3
• MDL Number: MFCD03086097
• PubChem SID: 162067648
• PubChem CID: 2776247

CALCULATED PROPERTIES

• Acid pKa: 14.462953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95868367
• LogD (pH = 7.4): 1.0577376
• Log P: 1.0591723
• Molar Refractivity: 46.645 cm^3
• Polarizability: 19.447952 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant