methyl 4-methylpyridine-2-carboxylate

• ChemBase ID: 150981
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Cc1ccnc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc(c1)C
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-9-7(5-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: QHZGJQWANGVCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-methylpyridine-2-carboxylate
• Synonyms: Methyl 4-methyl-2-pyridinecarboxylate; Methyl 4-methylpyridine-2-carboxylate; 4-甲基-2-吡啶甲酸甲酯; 4-甲基吡啶-2-甲酸甲酯

Database IDs

• MDL Number: MFCD09265118
• PubChem SID: 24885424; 162245140
• PubChem CID: 10920693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4570397
• LogD (pH = 7.4): 1.458306
• Log P: 1.458322
• Molar Refractivity: 40.5956 cm^3
• Polarizability: 15.630211 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.126 g/mL at 25 °C
• Refractive Index: n20/D 1.519

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 678368

Packaging
1 g in glass bottle