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

• ChemBase ID: 289343
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: Cn1ccc2ncnc(Cl)c12
• Canonical SMILES: Cn1ccc2c1c(Cl)ncn2
• InChI: InChI=1S/C7H6ClN3/c1-11-3-2-5-6(11)7(8)10-4-9-5/h2-4H,1H3
• InChIKey: CJZMRESPNIJBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-methylpyrrolo[3,2-d]pyrimidine
• Synonyms: 4-Chloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine

Database IDs

• CAS Number: 871024-38-3
• PubChem SID: 180674874
• PubChem CID: 59424505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5760384
• LogD (pH = 7.4): 1.582167
• Log P: 1.5822457
• Molar Refractivity: 44.1996 cm^3
• Polarizability: 17.465012 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%