methyl 6-methoxypyridine-2-carboxylate

• ChemBase ID: 21394
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cccc(n1)OC)C(=O)OC
• Canonical SMILES: COc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C8H9NO3/c1-11-7-5-3-4-6(9-7)8(10)12-2/h3-5H,1-2H3
• InChIKey: QCCJUEURAZMEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-methoxypyridine-2-carboxylate
• Synonyms: 6-Methoxy-pyridine-2-carboxylic acid methyl ester; Methyl 6-methoxypyridine-2-carboxylate; 6-甲氧基吡啶-2-甲酸甲酯

Database IDs

• CAS Number: 26893-73-2; 26256-72-4
• MDL Number: MFCD07779517
• PubChem SID: 160984701; 24885425
• PubChem CID: 16218333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3816854
• LogD (pH = 7.4): 1.3816869
• Log P: 1.3816869
• Molar Refractivity: 42.3311 cm^3
• Polarizability: 16.421457 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-38 °C; 38.5-39.5°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 678376

Packaging
1 g in glass bottle