quinolin-3-ylmethanamine dihydrochloride

• ChemBase ID: 264137
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: n1c2c(cc(c1)CN)cccc2.Cl.Cl
• Canonical SMILES: NCc1cnc2c(c1)cccc2.Cl.Cl
• InChI: InChI=1S/C10H10N2.2ClH/c11-6-8-5-9-3-1-2-4-10(9)12-7-8;;/h1-5,7H,6,11H2;2*1H
• InChIKey: KXPNVIZRWSRIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-3-ylmethanamine dihydrochloride; (quinolin-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: quinolin-3-ylmethanamine dihydrochloride
• Synonyms: quinolin-3-ylmethanamine dihydrochloride; C-Quinolin-3-yl-methylamine dihydrochloride

Database IDs

• CAS Number: 31842-22-5
• MDL Number: MFCD11506325
• PubChem SID: 164320047
• PubChem CID: 45792497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6866095
• LogD (pH = 7.4): -0.49652582
• Log P: 1.2566689
• Molar Refractivity: 48.4527 cm^3
• Polarizability: 20.426117 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%; 96%