ethyl 2-methylpyridine-3-carboxylate

• ChemBase ID: 88712
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1c(c(ccc1)C(=O)OCC)C
• Canonical SMILES: Cc1ncccc1C(=O)OCC
• InChI: InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3
• InChIKey: TZORNSWZUZDUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-methylpyridine-3-carboxylate
• Synonyms: Ethyl 2-Methylpyridine-3-carboxylate; Ethyl 2-methylnicotinate; Ethyl 2-methylpyridine-3-carboxylate; Ethyl 2-methylpyridine-3-carboxylate; Ethyl 2-methylnicotinate; 2-Methylnicotinic acid ethyl ester; Ethyl 2-methylnicotinate; 2-甲基烟酸乙酯; 2-甲基-3-烟酸乙酯; 2-甲基烟酸乙酯

Database IDs

• CAS Number: 1721-26-2
• EC Number: 217-013-4
• MDL Number: MFCD00006336
• Beilstein Number: 118200
• PubChem SID: 24859492; 162075631
• PubChem CID: 74401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2245985
• LogD (pH = 7.4): 1.2469356
• Log P: 1.2472285
• Molar Refractivity: 45.2665 cm^3
• Polarizability: 17.462965 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Boiling Point: 107-108°C/13mm; 126-127 °C/24 mmHg(lit.); 126-127°C/24mm
• Flash Point: 102°C(215°F); 103 °C; 103°C; 217.4 °F
• Density: 1.070; 1.072; 1.072 g/mL at 25 °C(lit.)
• Refractive Index: 1.5050; n20/D 1.505(lit.)
• Hydrophobicity(logP): 1.795

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 325201

Packaging
1, 5 g in glass bottle