2-(dimethylamino)pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 257433
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(c(nccc1)N(C)C)C(=O)O.Cl
• Canonical SMILES: CN(c1ncccc1C(=O)O)C.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-10(2)7-6(8(11)12)4-3-5-9-7;/h3-5H,1-2H3,(H,11,12);1H
• InChIKey: DYSKZQWSXJTYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)pyridine-3-carboxylic acid hydrochloride
• Synonyms: 2-(dimethylamino)nicotinic acid hydrochloride

Database IDs

• MDL Number: MFCD11505431
• PubChem SID: 164313343
• PubChem CID: 45286066

CALCULATED PROPERTIES

• Acid pKa: 2.471241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5542347
• LogD (pH = 7.4): -1.3358382
• Log P: -0.53280425
• Molar Refractivity: 45.8994 cm^3
• Polarizability: 16.61175 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%