6-(dimethylamino)pyridine-3-carboxylic acid dihydrochloride

• ChemBase ID: 269774
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: c1(C(=O)O)cnc(N(C)C)cc1.Cl.Cl
• Canonical SMILES: CN(c1ccc(cn1)C(=O)O)C.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c1-10(2)7-4-3-6(5-9-7)8(11)12;;/h3-5H,1-2H3,(H,11,12);2*1H
• InChIKey: UMYRBZGZQANQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)pyridine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 6-(dimethylamino)pyridine-3-carboxylic acid dihydrochloride
• Synonyms: 6-(dimethylamino)pyridine-3-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD16990687
• PubChem SID: 164325684
• PubChem CID: 50988354

CALCULATED PROPERTIES

• Acid pKa: 1.9782201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60065466
• LogD (pH = 7.4): -1.5075183
• Log P: -0.5537172
• Molar Refractivity: 45.8994 cm^3
• Polarizability: 16.609972 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%