2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 63480
• Molecular Formular: C7H5Cl2N3
• Molecular Mass: 202.0407
• Monoisotopic Mass: 200.98605254
• SMILES: c1(nc(nc2[nH]c(cc12)C)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]c(c2)C
• InChI: InChI=1S/C7H5Cl2N3/c1-3-2-4-5(8)11-7(9)12-6(4)10-3/h2H,1H3,(H,10,11,12)
• InChIKey: QOEYSTWXKJBVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 2,4-Dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 1192711-71-9
• MDL Number: MFCD13193622
• PubChem SID: 162029219
• PubChem CID: 56763813

CALCULATED PROPERTIES

• Acid pKa: 13.324979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4482927
• LogD (pH = 7.4): 2.4482925
• Log P: 2.448293
• Molar Refractivity: 50.2758 cm^3
• Polarizability: 18.847658 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%; 95+%