isoquinolin-5-ylmethanamine dihydrochloride

• ChemBase ID: 34716
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: c12c(CN)cccc1cncc2.Cl.Cl
• Canonical SMILES: NCc1cccc2c1ccnc2.Cl.Cl
• InChI: InChI=1S/C10H10N2.2ClH/c11-6-8-2-1-3-9-7-12-5-4-10(8)9;;/h1-5,7H,6,11H2;2*1H
• InChIKey: YLLUZJWRTSDELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-5-ylmethanamine dihydrochloride
• IUPAC Traditional name: isoquinolin-5-ylmethanamine dihydrochloride
• Synonyms: 1-Isoquinolin-5-ylmethanamine dihydrochloride

Database IDs

• CAS Number: 58123-58-3
• MDL Number: MFCD19442199
• PubChem SID: 160998023
• PubChem CID: 54759001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2304451
• LogD (pH = 7.4): -1.3142115
• Log P: 0.87081856
• Molar Refractivity: 48.8247 cm^3
• Polarizability: 20.42055 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