methyl 6-carbamimidoylpyridine-3-carboxylate hydrochloride

• ChemBase ID: 294766
• Molecular Formular: C8H10ClN3O2
• Molecular Mass: 215.6369
• Monoisotopic Mass: 215.04615426
• SMILES: O=C(OC)c1cnc(C(=N)N)cc1.Cl
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=N)N.Cl
• InChI: InChI=1S/C8H9N3O2.ClH/c1-13-8(12)5-2-3-6(7(9)10)11-4-5;/h2-4H,1H3,(H3,9,10);1H
• InChIKey: BVBZDTOYEDJEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-carbamimidoylpyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 6-carbamimidoylpyridine-3-carboxylate hydrochloride
• Synonyms: Methyl 6-carbamimidoylnicotinate hydrochloride

Database IDs

• CAS Number: 1179361-48-8
• MDL Number: MFCD12755576
• PubChem SID: 180680297
• PubChem CID: 52911117

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1257384
• LogD (pH = 7.4): -0.69115484
• Log P: 0.06536915
• Molar Refractivity: 57.2269 cm^3
• Polarizability: 17.591022 Å^3
• Polar Surface Area: 89.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%