6-(tert-butoxy)pyridine-3-carboxylic acid

• ChemBase ID: 247779
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(C(=O)O)cnc(OC(C)(C)C)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)OC(C)(C)C
• InChI: InChI=1S/C10H13NO3/c1-10(2,3)14-8-5-4-7(6-11-8)9(12)13/h4-6H,1-3H3,(H,12,13)
• InChIKey: AWWKWKCSQKWENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tert-butoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(tert-butoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(tert-butoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11196487
• PubChem SID: 164303689
• PubChem CID: 28996603

CALCULATED PROPERTIES

• Acid pKa: 3.7701566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16927527
• LogD (pH = 7.4): -1.3735476
• Log P: 1.9039022
• Molar Refractivity: 51.7396 cm^3
• Polarizability: 19.831903 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%