methyl 5,6-diaminopyridine-3-carboxylate

• ChemBase ID: 802759
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1cc(cc(c1N)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1)N)N
• InChI: InChI=1S/C7H9N3O2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,8H2,1H3,(H2,9,10)
• InChIKey: KZFTZZIOEVUOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-diaminopyridine-3-carboxylate
• IUPAC Traditional name: methyl 5,6-diaminopyridine-3-carboxylate
• Synonyms: 5,6-DIAMINOPYRIDINE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 104685-76-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.504725
• LogD (pH = 7.4): -0.30760047
• Log P: -0.30434403
• Molar Refractivity: 45.6407 cm^3
• Polarizability: 16.187784 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%