methyl 6-(aminomethyl)-2-(propan-2-yl)pyridine-3-carboxylate dihydrochloride

• ChemBase ID: 249032
• Molecular Formular: C11H18Cl2N2O2
• Molecular Mass: 281.17882
• Monoisotopic Mass: 280.07453319
• SMILES: c1(c(nc(cc1)CN)C(C)C)C(=O)OC.Cl.Cl
• Canonical SMILES: NCc1ccc(c(n1)C(C)C)C(=O)OC.Cl.Cl
• InChI: InChI=1S/C11H16N2O2.2ClH/c1-7(2)10-9(11(14)15-3)5-4-8(6-12)13-10;;/h4-5,7H,6,12H2,1-3H3;2*1H
• InChIKey: KPVRNUBARJPLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(aminomethyl)-2-(propan-2-yl)pyridine-3-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 6-(aminomethyl)-2-isopropylpyridine-3-carboxylate dihydrochloride
• Synonyms: methyl 6-(aminomethyl)-2-(propan-2-yl)pyridine-3-carboxylate dihydrochloride

Database IDs

• PubChem SID: 164304942
• PubChem CID: 71758642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3487469
• LogD (pH = 7.4): 0.25715122
• Log P: 1.341183
• Molar Refractivity: 57.6705 cm^3
• Polarizability: 22.663847 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%