ethyl 3-aminopyridine-4-carboxylate hydrochloride

• ChemBase ID: 74052
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: n1cc(c(cc1)C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)c1ccncc1N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-2-12-8(11)6-3-4-10-5-7(6)9;/h3-5H,2,9H2,1H3;1H
• InChIKey: VOOFWRLDVOAYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminopyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-aminopyridine-4-carboxylate hydrochloride
• Synonyms: Ethyl 3-aminopyridine-4-carboxylate hydrochloride; Ethyl 3-aminoisonicotinate hydrochloride 95%+

Database IDs

• MDL Number: MFCD01313496
• PubChem SID: 162038971
• PubChem CID: 2737424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93160266
• LogD (pH = 7.4): 0.93686473
• Log P: 0.9369323
• Molar Refractivity: 45.3754 cm^3
• Polarizability: 16.857542 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C