2-(butan-2-yloxy)pyridine-4-carboxylic acid

• ChemBase ID: 247527
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(c1cc(ncc1)OC(CC)C)O
• Canonical SMILES: CC(Oc1cc(ccn1)C(=O)O)CC
• InChI: InChI=1S/C10H13NO3/c1-3-7(2)14-9-6-8(10(12)13)4-5-11-9/h4-7H,3H2,1-2H3,(H,12,13)
• InChIKey: NXRLBXTVLZAZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yloxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(sec-butoxy)pyridine-4-carboxylic acid
• Synonyms: 2-(butan-2-yloxy)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD14588116
• PubChem SID: 164303437
• PubChem CID: 60903617

CALCULATED PROPERTIES

• Acid pKa: 3.5711422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22152586
• LogD (pH = 7.4): -1.2074349
• Log P: 2.145848
• Molar Refractivity: 51.6254 cm^3
• Polarizability: 19.83254 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%