methyl 2-(dimethylamino)pyridine-4-carboxylate

• ChemBase ID: 249103
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(cc(C(=O)OC)ccn1)N(C)C
• Canonical SMILES: COC(=O)c1ccnc(c1)N(C)C
• InChI: InChI=1S/C9H12N2O2/c1-11(2)8-6-7(4-5-10-8)9(12)13-3/h4-6H,1-3H3
• InChIKey: TUBHZFAKIADYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(dimethylamino)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(dimethylamino)pyridine-4-carboxylate
• Synonyms: methyl 2-(dimethylamino)pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD11707227
• PubChem SID: 164305013
• PubChem CID: 23271115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3877901
• LogD (pH = 7.4): 1.4605346
• Log P: 1.4615518
• Molar Refractivity: 50.6685 cm^3
• Polarizability: 18.688478 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.483

Product Information

• Purity: 95%