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

• ChemBase ID: 287783
• Molecular Formular: C7H5Cl2N3
• Molecular Mass: 202.0407
• Monoisotopic Mass: 200.98605254
• SMILES: Cc1c[nH]c2nc(Cl)nc(Cl)c12
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]cc2C
• InChI: InChI=1S/C7H5Cl2N3/c1-3-2-10-6-4(3)5(8)11-7(9)12-6/h2H,1H3,(H,10,11,12)
• InChIKey: YXPYVRKJOFGHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 2,4-Dichloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 1060815-86-2
• MDL Number: MFCD13189357
• PubChem SID: 180673314
• PubChem CID: 52982809

CALCULATED PROPERTIES

• Acid pKa: 14.111571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.762153
• LogD (pH = 7.4): 2.762153
• Log P: 2.7621531
• Molar Refractivity: 50.1673 cm^3
• Polarizability: 18.850658 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%