ethyl 2,4-dimethylpyridine-3-carboxylate

• ChemBase ID: 286791
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O=C(OCC)c1c(C)nccc1C
• Canonical SMILES: CCOC(=O)c1c(C)ccnc1C
• InChI: InChI=1S/C10H13NO2/c1-4-13-10(12)9-7(2)5-6-11-8(9)3/h5-6H,4H2,1-3H3
• InChIKey: DIZHKKYVLBSXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethylpyridine-3-carboxylate
• Synonyms: Ethyl 2,4-dimethylnicotinate; Ethyl 2,4-dimethylpyridine-3-carboxylate; 2,4-Dimethylpyridine-3-carboxylic acid ethyl ester; Ethyl 2,4-dimethylnicotinate; 2,4-二甲基吡啶-3-甲酸乙酯

Database IDs

• CAS Number: 37669-78-6
• MDL Number: MFCD00051962
• Beilstein Number: 133910
• PubChem SID: 180672322
• PubChem CID: 736245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5581999
• LogD (pH = 7.4): 1.7573442
• Log P: 1.7606499
• Molar Refractivity: 50.3077 cm^3
• Polarizability: 19.224709 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C/10mm
• Refractive Index: 1.4980

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%; 97%