methyl 6-amino-3-chloropyridine-2-carboxylate

• ChemBase ID: 290612
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: O=C(OC)c1nc(N)ccc1Cl
• Canonical SMILES: COC(=O)c1nc(N)ccc1Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3H,1H3,(H2,9,10)
• InChIKey: XUHPYPHVEHKNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-3-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-amino-3-chloropyridine-2-carboxylate
• Synonyms: Methyl 6-amino-3-chloropicolinate

Database IDs

• CAS Number: 1256835-20-7
• PubChem SID: 180676143
• PubChem CID: 53217439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3142651
• LogD (pH = 7.4): 1.3144742
• Log P: 1.314477
• Molar Refractivity: 45.3731 cm^3
• Polarizability: 16.99403 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%