2,4,5-trichloro-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 68356
• Molecular Formular: C6H2Cl3N3
• Molecular Mass: 222.45918
• Monoisotopic Mass: 220.93143012
• SMILES: c1(nc2c(c(n1)Cl)c(c[nH]2)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]cc2Cl
• InChI: InChI=1S/C6H2Cl3N3/c7-2-1-10-5-3(2)4(8)11-6(9)12-5/h1H,(H,10,11,12)
• InChIKey: YUKWSCQSOXCSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4,5-trichloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 2,4,5-Trichloro-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 1053228-28-6
• MDL Number: MFCD13193620
• PubChem SID: 162034087
• PubChem CID: 52987746

CALCULATED PROPERTIES

• Acid pKa: 11.533667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.852776
• LogD (pH = 7.4): 2.8527455
• Log P: 2.8527763
• Molar Refractivity: 49.9309 cm^3
• Polarizability: 19.080637 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%