2-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 289339
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: Cn1ccc2cnc(Cl)nc12
• Canonical SMILES: Clc1ncc2c(n1)n(C)cc2
• InChI: InChI=1S/C7H6ClN3/c1-11-3-2-5-4-9-7(8)10-6(5)11/h2-4H,1H3
• InChIKey: WOIRQILACBXPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 2-chloro-7-methylpyrrolo[2,3-d]pyrimidine
• Synonyms: 2-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 1060816-67-2
• MDL Number: MFCD13189420
• PubChem SID: 180674870
• PubChem CID: 57415888

CALCULATED PROPERTIES

• Molar Refractivity: 44.1567 cm^3
• Polarizability: 16.850883 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6153966
• LogD (pH = 7.4): 1.6477562
• Log P: 1.648186

PROPERTIES

Product Information

• Purity: 95+%