6-(2,2-dimethylpropanamido)pyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 810492
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: Cl.n1c(cccc1NC(=O)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(n1)C(=O)O.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-11(2,3)10(16)13-8-6-4-5-7(12-8)9(14)15;/h4-6H,1-3H3,(H,14,15)(H,12,13,16);1H
• InChIKey: VXFRGXCNGHORRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-dimethylpropanamido)pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(2,2-dimethylpropanamido)pyridine-2-carboxylic acid hydrochloride
• Synonyms: 6-(2,2-DIMETHYL-PROPIONYLAMINO)-PYRIDINE-2-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 848243-27-6

CALCULATED PROPERTIES

• Acid pKa: 0.85591066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51291376
• LogD (pH = 7.4): -0.90907395
• Log P: 1.5609522
• Molar Refractivity: 59.6642 cm^3
• Polarizability: 22.216923 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%