6-(3-tert-butylphenoxy)-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 57545
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: c1(C(=O)O)cc(c(nc1)Oc1cc(C(C)(C)C)ccc1)Cl
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)Oc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C16H16ClNO3/c1-16(2,3)11-5-4-6-12(8-11)21-14-13(17)7-10(9-18-14)15(19)20/h4-9H,1-3H3,(H,19,20)
• InChIKey: SHVUXQSRFXJHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-tert-butylphenoxy)-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-tert-butylphenoxy)-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-(3-tert-Butylphenoxy)-5-chloronicotinic acid

Database IDs

• MDL Number: MFCD13248686
• PubChem SID: 162062308
• PubChem CID: 43351788

CALCULATED PROPERTIES

• Acid pKa: 3.7388794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.895748
• LogD (pH = 7.4): 1.367608
• Log P: 4.657002
• Molar Refractivity: 81.1823 cm^3
• Polarizability: 31.30006 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false