isoquinolin-1-ylmethanamine dihydrochloride

• ChemBase ID: 252859
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: n1c(c2c(cc1)cccc2)CN.Cl.Cl
• Canonical SMILES: NCc1nccc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C10H10N2.2ClH/c11-7-10-9-4-2-1-3-8(9)5-6-12-10;;/h1-6H,7,11H2;2*1H
• InChIKey: NSZXYJPWXMGVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-1-ylmethanamine dihydrochloride
• IUPAC Traditional name: isoquinolin-1-ylmethanamine dihydrochloride
• Synonyms: 1-isoquinolin-1-ylmethanamine dihydrochloride

Database IDs

• CAS Number: 19382-38-8
• MDL Number: MFCD06796244
• PubChem SID: 164308769
• PubChem CID: 12243098

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

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%
• Salt Data: 2HCl