propan-2-yl 3-acetylpyridine-2-carboxylate

• ChemBase ID: 302353
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CC(C)OC(=O)c1c(cccn1)C(=O)C
• Canonical SMILES: CC(OC(=O)c1ncccc1C(=O)C)C
• InChI: InChI=1S/C11H13NO3/c1-7(2)15-11(14)10-9(8(3)13)5-4-6-12-10/h4-7H,1-3H3
• InChIKey: KTGMAKWQZOTIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-acetylpyridine-2-carboxylate
• IUPAC Traditional name: isopropyl 3-acetylpyridine-2-carboxylate
• Synonyms: 3-Acetylpyridine-2-carboxylic acid isopropyl ester; Isopropyl 3-acetylpicolinate; Isopropyl 3-acetylpyridine-2-carboxylate; 3-乙酰基吡啶-2-甲酸异丙酯

Database IDs

• CAS Number: 195812-68-1
• EC Number: 000-000-0
• MDL Number: MFCD01314548
• Beilstein Number: 7760203

CALCULATED PROPERTIES

• Acid pKa: 14.824885
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2759093
• LogD (pH = 7.4): 1.2759309
• Log P: 1.2759311
• Molar Refractivity: 55.1246 cm^3
• Polarizability: 21.300138 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C
• Boiling Point: 140-142°C/1mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%