ethyl 2-methylpyridine-4-carboxylate hydrochloride

• ChemBase ID: 142439
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: CCOC(=O)c1ccnc(c1)C.Cl
• Canonical SMILES: CCOC(=O)c1ccnc(c1)C.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-3-12-9(11)8-4-5-10-7(2)6-8;/h4-6H,3H2,1-2H3;1H
• InChIKey: DPRMHHCAVHGENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylpyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-methylpyridine-4-carboxylate hydrochloride
• Synonyms: Ethyl 2-methylisonicotinate hydrochloride; 2-Methylpyridine-4-carboxylic acid ethyl ester hydrochloride; 2-Methylisonicotinic acid ethyl ester hydrochloride; Ethyl 2-methylpyridine-4-carboxylate hydrochloride; Ethyl 2-methylisonicotinate HCl; 2-甲基异烟酸乙酯 盐酸盐; 2-甲基吡啶-4-羧酸乙酯 盐酸盐

Database IDs

• CAS Number: 65550-32-5
• MDL Number: MFCD09991690
• PubChem SID: 162236669
• PubChem CID: 53229930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2298969
• LogD (pH = 7.4): 1.2470056
• Log P: 1.2472285
• Molar Refractivity: 45.2665 cm^3
• Polarizability: 17.462427 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-151°C; 148-152 °C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 26-39; 26-39-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: C9H11NO2 · HCl

DETAILS

Sigma Aldrich - 705756

Packaging
1 g in glass bottle