6-(cyclopropylmethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 268986
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(C(=O)O)cnc(OCC2CC2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)OCC1CC1
• InChI: InChI=1S/C10H11NO3/c12-10(13)8-3-4-9(11-5-8)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,12,13)
• InChIKey: QKESUAZALAOHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11136670
• PubChem SID: 164324896
• PubChem CID: 25116526

CALCULATED PROPERTIES

• Acid pKa: 3.771649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.103196986
• LogD (pH = 7.4): -1.6465106
• Log P: 1.6305199
• Molar Refractivity: 49.876 cm^3
• Polarizability: 19.11797 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.556

Product Information

• Purity: 95%