2-cyclobutoxypyridine-4-carboxylic acid

• ChemBase ID: 244205
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc(ncc1)OC1CCC1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)OC1CCC1
• InChI: InChI=1S/C10H11NO3/c12-10(13)7-4-5-11-9(6-7)14-8-2-1-3-8/h4-6,8H,1-3H2,(H,12,13)
• InChIKey: UZGFTJROENGNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-cyclobutoxypyridine-4-carboxylic acid
• Synonyms: 2-cyclobutoxypyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16684374
• PubChem SID: 164300115
• PubChem CID: 62116824

CALCULATED PROPERTIES

• Acid pKa: 3.571125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16425547
• LogD (pH = 7.4): -1.5932102
• Log P: 1.7600758
• Molar Refractivity: 49.7462 cm^3
• Polarizability: 19.118397 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%