trichloropyrimidine-5-carboxylic acid

• ChemBase ID: 238291
• Molecular Formular: C5HCl3N2O2
• Molecular Mass: 227.43264
• Monoisotopic Mass: 225.91036032
• SMILES: n1c(c(c(nc1Cl)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c(Cl)nc(nc1Cl)Cl
• InChI: InChI=1S/C5HCl3N2O2/c6-2-1(4(11)12)3(7)10-5(8)9-2/h(H,11,12)
• InChIKey: WYOSARQXNFQQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloropyrimidine-5-carboxylic acid
• IUPAC Traditional name: trichloropyrimidine-5-carboxylic acid
• Synonyms: 2,4,6-trichloropyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 93416-51-4
• MDL Number: MFCD09909820
• PubChem SID: 164294201
• PubChem CID: 20083957

CALCULATED PROPERTIES

• Acid pKa: 3.606548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37527165
• LogD (pH = 7.4): -1.0764309
• Log P: 2.2643125
• Molar Refractivity: 47.2093 cm^3
• Polarizability: 17.221127 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%; 98%