methyl 4-aminopyridine-2-carboxylate

• ChemBase ID: 45219
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)OC)cc(N)ccn1
• Canonical SMILES: COC(=O)c1cc(N)ccn1
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3,(H2,8,9)
• InChIKey: YHOVYZINCVIRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminopyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-aminopyridine-2-carboxylate
• Synonyms: Methyl 4-amino-2-pyridinecarboxylate; Methyl 4-aminopyridine-2-carboxylate; 4-AMINO-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 71469-93-7
• MDL Number: MFCD00956000
• PubChem SID: 162049982
• PubChem CID: 3759117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4582208
• LogD (pH = 7.4): 0.099579625
• Log P: 0.115974724
• Molar Refractivity: 40.2548 cm^3
• Polarizability: 15.026658 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130 °C; 129-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%