methyl 5,6-diaminopyridine-2-carboxylate

• ChemBase ID: 45148
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1c(c(ccc1C(=O)OC)N)N
• Canonical SMILES: COC(=O)c1ccc(c(n1)N)N
• InChI: InChI=1S/C7H9N3O2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,8H2,1H3,(H2,9,10)
• InChIKey: YTBZFBYYFHHMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-diaminopyridine-2-carboxylate
• IUPAC Traditional name: methyl 5,6-diaminopyridine-2-carboxylate
• Synonyms: Methyl 5,6-diamino-2-pyridinecarboxylate; 5,6-DIAMINO-2-PYRIDINECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 538372-33-7
• MDL Number: MFCD10697692
• PubChem SID: 162049911
• PubChem CID: 12097747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13626762
• LogD (pH = 7.4): -0.11872215
• Log P: -0.1184937
• Molar Refractivity: 45.2687 cm^3
• Polarizability: 16.1935 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%