tert-butyl pyridine-2-carboxylate

• ChemBase ID: 249147
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(OC(C)(C)C)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)OC(C)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,3)13-9(12)8-6-4-5-7-11-8/h4-7H,1-3H3
• InChIKey: KNLKRAUJQBLECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl pyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl pyridine-2-carboxylate
• Synonyms: tert-butyl pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD19600064
• PubChem SID: 164305057
• PubChem CID: 11126842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9986655
• LogD (pH = 7.4): 1.9988579
• Log P: 1.9988604
• Molar Refractivity: 49.36 cm^3
• Polarizability: 19.381704 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%