3-chloro-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 264555
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(nc(OCC2CC2)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(OCC2CC2)ccc1Cl
• InChI: InChI=1S/C10H10ClNO3/c11-7-3-4-8(12-9(7)10(13)14)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,13,14)
• InChIKey: SBSICDYGNMASIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11147631
• PubChem SID: 164320465
• PubChem CID: 28491317

CALCULATED PROPERTIES

• Acid pKa: 3.1902263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3217439
• LogD (pH = 7.4): -0.82894063
• Log P: 2.6204147
• Molar Refractivity: 54.3088 cm^3
• Polarizability: 21.090876 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%