methyl 6-(aminomethyl)-2-methylpyridine-3-carboxylate

• ChemBase ID: 242599
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(nc(cc1)CN)C)C(=O)OC
• Canonical SMILES: Cc1nc(CN)ccc1C(=O)OC
• InChI: InChI=1S/C9H12N2O2/c1-6-8(9(12)13-2)4-3-7(5-10)11-6/h3-4H,5,10H2,1-2H3
• InChIKey: RDXBTWHGTBSRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(aminomethyl)-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(aminomethyl)-2-methylpyridine-3-carboxylate
• Synonyms: methyl 6-(aminomethyl)-2-methylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD18259456
• PubChem SID: 164298509
• PubChem CID: 59569936

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5952184
• LogD (pH = 7.4): -0.99123436
• Log P: 0.09766085
• Molar Refractivity: 48.4691 cm^3
• Polarizability: 18.98845 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%