5-amino-2,6-dichloropyrimidine-4-carboxylic acid

• ChemBase ID: 292529
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: Nc1c(nc(Cl)nc1Cl)C(=O)O
• Canonical SMILES: Clc1nc(Cl)c(c(n1)C(=O)O)N
• InChI: InChI=1S/C5H3Cl2N3O2/c6-3-1(8)2(4(11)12)9-5(7)10-3/h8H2,(H,11,12)
• InChIKey: YFYJIAXOWOBLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,6-dichloropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-amino-2,6-dichloropyrimidine-4-carboxylic acid
• Synonyms: 5-Amino-2,6-dichloropyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1207176-09-7
• MDL Number: MFCD01570795
• PubChem SID: 180678060
• PubChem CID: 70701036

CALCULATED PROPERTIES

• Acid pKa: 3.9839895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.122152396
• LogD (pH = 7.4): -1.5211681
• Log P: 1.647015
• Molar Refractivity: 45.6716 cm^3
• Polarizability: 16.301357 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%