isoquinolin-7-ol

• ChemBase ID: 64566
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c12cc(ccc1ccnc2)O
• Canonical SMILES: Oc1ccc2c(c1)cncc2
• InChI: InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H
• InChIKey: WCRKBMABEPCYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-7-ol
• IUPAC Traditional name: isoquinolin-7-ol
• Synonyms: Isoquinolin-7-ol; 7-Hydroxyisoquinoline 98%; Isoquinolin-7-ol; 7-Isoquinolinol; 7-Hydroxyisoquinoline; 7-Hydroxyisoquinoline; 7-羟基异喹啉

Database IDs

• CAS Number: 14476-74-5; 7651-83-4
• EC Number: 000-000-0
• MDL Number: MFCD00456131
• Beilstein Number: 113224
• PubChem SID: 162030305
• PubChem CID: 459767

CALCULATED PROPERTIES

• Acid pKa: 9.537814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2131209
• LogD (pH = 7.4): 1.4342337
• Log P: 1.4414848
• Molar Refractivity: 42.3322 cm^3
• Polarizability: 17.587229 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C; 226-228°C; 226-228°C
• Partition Coefficient: 1.624
• Hydrophobicity(logP): 1.867

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%