methyl 6-amino-5-chloropyridine-3-carboxylate

• ChemBase ID: 101695
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(C(=O)OC)cc(c(nc1)N)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)N
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3,(H2,9,10)
• InChIKey: CCRGDNPQASGGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-chloropyridine-3-carboxylate
• Synonyms: methyl 6-amino-5-chloronicotinate; methyl 6-amino-5-chloropyridine-3-carboxylate

Database IDs

• CAS Number: 856211-63-7
• MDL Number: MFCD12964045
• PubChem SID: 162087605
• PubChem CID: 45594319

CALCULATED PROPERTIES

• Acid pKa: 18.596802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1266862
• LogD (pH = 7.4): 1.1286021
• Log P: 1.1286266
• Molar Refractivity: 45.7451 cm^3
• Polarizability: 16.985718 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%; 98%