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

• ChemBase ID: 67811
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1cc(cnc1N)C)OC
• Canonical SMILES: COC(=O)c1cc(C)cnc1N
• InChI: InChI=1S/C8H10N2O2/c1-5-3-6(8(11)12-2)7(9)10-4-5/h3-4H,1-2H3,(H2,9,10)
• InChIKey: ZUSQXUYFDCIZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-methylpyridine-3-carboxylate
• Synonyms: Methyl 2-amino-5-methylnicotinate; METHYL 2-AMINO-5-METHYL-NICOTINIC ACID

Database IDs

• CAS Number: 886371-10-4; 111108-40-8
• MDL Number: MFCD07375375
• PubChem SID: 162033546
• PubChem CID: 55253330

CALCULATED PROPERTIES

• Acid pKa: 19.694292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3733749
• LogD (pH = 7.4): 1.682018
• Log P: 1.6880033
• Molar Refractivity: 45.9815 cm^3
• Polarizability: 16.782324 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%