methyl 5-amino-2-methylpyridine-3-carboxylate

• ChemBase ID: 292719
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: O=C(OC)c1c(C)ncc(N)c1
• Canonical SMILES: Cc1ncc(cc1C(=O)OC)N
• InChI: InChI=1S/C8H10N2O2/c1-5-7(8(11)12-2)3-6(9)4-10-5/h3-4H,9H2,1-2H3
• InChIKey: AGDNZPUJTMYBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-2-methylpyridine-3-carboxylate
• Synonyms: Methyl 5-amino-2-methylnicotinate

Database IDs

• CAS Number: 936130-28-8
• PubChem SID: 180678250
• PubChem CID: 60727862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.020175317
• LogD (pH = 7.4): 0.060947206
• Log P: 0.061494567
• Molar Refractivity: 45.2183 cm^3
• Polarizability: 16.78276 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%