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

• ChemBase ID: 294425
• Molecular Formular: C16H15Cl2NO4
• Molecular Mass: 356.2006
• Monoisotopic Mass: 355.03781333
• SMILES: COC(=O)C1=C(C)NC(=C(C1c1c(Cl)c(Cl)ccc1)C(=O)O)C
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)O)C
• InChI: InChI=1S/C16H15Cl2NO4/c1-7-11(15(20)21)13(9-5-4-6-10(17)14(9)18)12(8(2)19-7)16(22)23-3/h4-6,13,19H,1-3H3,(H,20,21)
• InChIKey: LHAOQTPGTBGTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105580-45-8
• MDL Number: MFCD06654363
• PubChem SID: 180679956
• PubChem CID: 2794058

CALCULATED PROPERTIES

• Acid pKa: 4.0679007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2599617
• LogD (pH = 7.4): -0.4144667
• Log P: 2.7043722
• Molar Refractivity: 89.6805 cm^3
• Polarizability: 33.82265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%