isoquinolin-1-ylmethanamine

• ChemBase ID: 69115
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: C(N)c1nccc2ccccc12
• Canonical SMILES: NCc1nccc2c1cccc2
• InChI: InChI=1S/C10H10N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7,11H2
• InChIKey: FEWQWMKPPJZYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-1-ylmethanamine; (isoquinolin-1-yl)methanamine
• IUPAC Traditional name: isoquinolin-1-ylmethanamine
• Synonyms: Isoquinolin-1-ylmethanamine

Database IDs

• CAS Number: 40615-08-5
• MDL Number: MFCD06213370
• PubChem SID: 162034844
• PubChem CID: 1419103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8886697
• LogD (pH = 7.4): -0.4406374
• Log P: 0.9522905
• Molar Refractivity: 48.3025 cm^3
• Polarizability: 20.421457 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.771

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%