methyl 2-(aminomethyl)pyridine-4-carboxylate dihydrochloride

• ChemBase ID: 241341
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: C(=O)(c1cc(ncc1)CN)OC.Cl.Cl
• Canonical SMILES: COC(=O)c1ccnc(c1)CN.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c1-12-8(11)6-2-3-10-7(4-6)5-9;;/h2-4H,5,9H2,1H3;2*1H
• InChIKey: FJENXLNNGVRVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)pyridine-4-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 2-(aminomethyl)pyridine-4-carboxylate dihydrochloride
• Synonyms: methyl 2-(aminomethyl)pyridine-4-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD22421859
• PubChem SID: 164297251
• PubChem CID: 71756766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.664456
• LogD (pH = 7.4): -1.025112
• Log P: -0.03370932
• Molar Refractivity: 43.8776 cm^3
• Polarizability: 17.226246 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.281

Product Information

• Purity: 95%