methyl 5-(aminomethyl)pyridine-2-carboxylate dihydrochloride

• ChemBase ID: 285730
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: n1c(C(=O)OC)ccc(c1)CN.Cl.Cl
• Canonical SMILES: COC(=O)c1ccc(cn1)CN.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c1-12-8(11)7-3-2-6(4-9)5-10-7;;/h2-3,5H,4,9H2,1H3;2*1H
• InChIKey: HMQDPWOEGJKCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)pyridine-2-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 5-(aminomethyl)pyridine-2-carboxylate dihydrochloride
• Synonyms: methyl 5-(aminomethyl)pyridine-2-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD21602618
• PubChem SID: 180671261
• PubChem CID: 73994755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8403885
• LogD (pH = 7.4): -1.5444145
• Log P: 0.070669115
• Molar Refractivity: 44.0278 cm^3
• Polarizability: 17.231264 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.681

Product Information

• Purity: 95%