isoquinolin-3-ylmethanamine

• ChemBase ID: 69120
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: C(N)c1ncc2c(c1)cccc2
• Canonical SMILES: NCc1ncc2c(c1)cccc2
• InChI: InChI=1S/C10H10N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H,6,11H2
• InChIKey: TXMHNJDESIWXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-3-ylmethanamine; (isoquinolin-3-yl)methanamine
• IUPAC Traditional name: isoquinolin-3-ylmethanamine
• Synonyms: Isoquinolin-3-ylmethanamine

Database IDs

• CAS Number: 132833-03-5
• MDL Number: MFCD06213703
• PubChem SID: 162034849
• PubChem CID: 14899613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7642026
• LogD (pH = 7.4): -0.17682584
• Log P: 0.9522905
• Molar Refractivity: 48.3025 cm^3
• Polarizability: 20.42087 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%