ethyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride

• ChemBase ID: 70890
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=O)(c1ccnc(c1)CN)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccnc(c1)CN.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-13-9(12)7-3-4-11-8(5-7)6-10;/h3-5H,2,6,10H2,1H3;1H
• InChIKey: NFLGJKXXPOZBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride
• Synonyms: Ethyl 2-(aminomethyl)isonicotinate hydrochloride

Database IDs

• CAS Number: 1189983-26-3
• MDL Number: MFCD09788627
• PubChem SID: 162036598
• PubChem CID: 45489872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3075297
• LogD (pH = 7.4): -0.66812956
• Log P: 0.32309863
• Molar Refractivity: 48.6262 cm^3
• Polarizability: 19.062641 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%