methyl (2H4)pyridine-4-carboxylate

• ChemBase ID: 134948
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cnccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccncc1
• InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
• InChIKey: OLXYLDUSSBULGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (^2H₄)pyridine-4-carboxylate
• IUPAC Traditional name: methyl (^2H₄)pyridine-4-carboxylate
• Synonyms: Methyl isonicotinate-d4 (ring-d4); 异烟酸甲酯-d4 (环-d4)

Database IDs

• MDL Number: MFCD04118274
• PubChem SID: 162229223
• PubChem CID: 71309000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7556813
• LogD (pH = 7.4): 0.75900775
• Log P: 0.75905037
• Molar Refractivity: 35.9264 cm^3
• Polarizability: 13.893724 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207-209 °C
• Density: 1.194 g/mL
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 141.09 by atom % calculation
• Empirical Formula (Hill Notation): C7D4H3NO2

DETAILS

Sigma Aldrich - 615412

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.