4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

• ChemBase ID: 291243
• Molecular Formular: C15H13Cl2NO4
• Molecular Mass: 342.17402
• Monoisotopic Mass: 341.02216326
• SMILES: O=C(C1=C(C)NC(=C(C(=O)O)C1c1cccc(Cl)c1Cl)C)O
• Canonical SMILES: OC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)O)C
• InChI: InChI=1S/C15H13Cl2NO4/c1-6-10(14(19)20)12(11(15(21)22)7(2)18-6)8-4-3-5-9(16)13(8)17/h3-5,12,18H,1-2H3,(H,19,20)(H,21,22)
• InChIKey: GCUMHOAQJSSYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• IUPAC Traditional name: 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• Synonyms: 4-(2,3-Dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

Database IDs

• CAS Number: 138279-32-0
• PubChem SID: 180676774
• PubChem CID: 20068668

CALCULATED PROPERTIES

• Acid pKa: 3.6770287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6739355
• LogD (pH = 7.4): -3.9636917
• Log P: 2.3251448
• Molar Refractivity: 84.9114 cm^3
• Polarizability: 31.759684 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%