(isoquinolin-4-yl)methanamine

• ChemBase ID: 811145
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: NCc1c2c(cccc2)cnc1
• Canonical SMILES: NCc1cncc2c1cccc2
• InChI: InChI=1S/C10H10N2/c11-5-9-7-12-6-8-3-1-2-4-10(8)9/h1-4,6-7H,5,11H2
• InChIKey: ZTMHEIRKNHCJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-4-yl)methanamine
• IUPAC Traditional name: isoquinolin-4-ylmethanamine
• Synonyms: C-ISOQUINOLIN-4-YL-METHYLAMINE

Database IDs

• CAS Number: 58123-56-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.108483
• LogD (pH = 7.4): -1.0843751
• Log P: 0.87081856
• Molar Refractivity: 48.8247 cm^3
• Polarizability: 20.420639 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%