isoquinoline-1-carbaldehyde

• ChemBase ID: 278320
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: c1(nccc2c1cccc2)C=O
• Canonical SMILES: O=Cc1nccc2c1cccc2
• InChI: InChI=1S/C10H7NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-7H
• InChIKey: HORFVOWTVOJVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-1-carbaldehyde
• IUPAC Traditional name: isoquinoline-1-carbaldehyde
• Synonyms: isoquinoline-1-carbaldehyde; 1-Isoquinolinecarboxaldehyde

Database IDs

• CAS Number: 4494-18-2
• MDL Number: MFCD06738864
• PubChem SID: 164334230
• PubChem CID: 265306

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1221745
• LogD (pH = 7.4): 2.1319692
• Log P: 2.1320956
• Molar Refractivity: 46.5501 cm^3
• Polarizability: 18.888487 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%; 95+%; 98%