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

• ChemBase ID: 53285
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: c1(nc2c(c(n1)Cl)cc[nH]2)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C6H3Cl2N3/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H,9,10,11)
• InChIKey: GHXBPCSSQOKKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 2,4-Dichloro-1H-pyrrolo[2,3-d]pyrimidine; 2,6-Dichloro-7-deazapurine; 2,4-Dichloro-7H-pyrrolo (2,3-d)pyrimidine; 2,6-Dichloro-7-deazapurine; 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 90213-66-4
• MDL Number: MFCD08059278
• PubChem SID: 162058048
• PubChem CID: 14116871

CALCULATED PROPERTIES

• Acid pKa: 13.023709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2487314
• LogD (pH = 7.4): 2.2487307
• Log P: 2.2487316
• Molar Refractivity: 45.1261 cm^3
• Polarizability: 17.09778 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 247-250°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%