methyl 4,5-diaminopyridine-2-carboxylate

• ChemBase ID: 291917
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: O=C(OC)c1ncc(N)c(N)c1
• Canonical SMILES: COC(=O)c1cc(N)c(cn1)N
• InChI: InChI=1S/C7H9N3O2/c1-12-7(11)6-2-4(8)5(9)3-10-6/h2-3H,9H2,1H3,(H2,8,10)
• InChIKey: PLICIZFHDSQJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850689-13-3
• MDL Number: MFCD13186746
• PubChem SID: 180677448
• PubChem CID: 66997018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3513657
• LogD (pH = 7.4): -0.7333069
• Log P: -0.71295124
• Molar Refractivity: 44.9552 cm^3
• Polarizability: 16.18978 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%