2-(dimethylamino)pyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 273335
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(cc(C(=O)O)ccn1)N(C)C.Cl
• Canonical SMILES: CN(c1nccc(c1)C(=O)O)C.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-10(2)7-5-6(8(11)12)3-4-9-7;/h3-5H,1-2H3,(H,11,12);1H
• InChIKey: XJHZBFRSLCFOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyridine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)pyridine-4-carboxylic acid hydrochloride
• Synonyms: 2-(dimethylamino)pyridine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18483325
• PubChem SID: 164329245
• PubChem CID: 54592810

CALCULATED PROPERTIES

• Acid pKa: 0.8894634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5861386
• LogD (pH = 7.4): -0.9371214
• Log P: -0.5790909
• Molar Refractivity: 45.8994 cm^3
• Polarizability: 16.610874 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%