ethyl 4,5-diaminopyridine-2-carboxylate

• ChemBase ID: 814668
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: O(C(=O)c1cc(c(cn1)N)N)CC
• Canonical SMILES: CCOC(=O)c1cc(N)c(cn1)N
• InChI: InChI=1S/C8H11N3O2/c1-2-13-8(12)7-3-5(9)6(10)4-11-7/h3-4H,2,10H2,1H3,(H2,9,11)
• InChIKey: XFGYUNVIMSXNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-diaminopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4,5-diaminopyridine-2-carboxylate
• Synonyms: ethyl 4,5-diaminopicolinate

Database IDs

• CAS Number: 1000783-11-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98923105
• LogD (pH = 7.4): -0.37614128
• Log P: -0.35614327
• Molar Refractivity: 49.7038 cm^3
• Polarizability: 18.01729 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%