2-(aminomethyl)-5,6,7,8-tetrahydroquinolin-5-one dihydrochloride

• ChemBase ID: 247738
• Molecular Formular: C10H14Cl2N2O
• Molecular Mass: 249.13696
• Monoisotopic Mass: 248.04831844
• SMILES: c12c(nc(cc2)CN)CCCC1=O.Cl.Cl
• Canonical SMILES: NCc1ccc2c(n1)CCCC2=O.Cl.Cl
• InChI: InChI=1S/C10H12N2O.2ClH/c11-6-7-4-5-8-9(12-7)2-1-3-10(8)13;;/h4-5H,1-3,6,11H2;2*1H
• InChIKey: HKDBHEMJRXORSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-5,6,7,8-tetrahydroquinolin-5-one dihydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-7,8-dihydro-6H-quinolin-5-one dihydrochloride
• Synonyms: 2-(aminomethyl)-5,6,7,8-tetrahydroquinolin-5-one dihydrochloride

Database IDs

• PubChem SID: 164303648
• PubChem CID: 71758293

CALCULATED PROPERTIES

• Acid pKa: 15.904742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4182448
• LogD (pH = 7.4): -0.7523026
• Log P: 0.14460853
• Molar Refractivity: 49.6972 cm^3
• Polarizability: 19.4808 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.024

Product Information

• Purity: 95%