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

• ChemBase ID: 287619
• Molecular Formular: C7H5Cl2N3
• Molecular Mass: 202.0407
• Monoisotopic Mass: 200.98605254
• SMILES: Cn1ccc2nc(Cl)nc(Cl)c12
• Canonical SMILES: Clc1nc(Cl)c2c(n1)ccn2C
• InChI: InChI=1S/C7H5Cl2N3/c1-12-3-2-4-5(12)6(8)11-7(9)10-4/h2-3H,1H3
• InChIKey: LYUFQUBRAUGFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129872-81-7
• PubChem SID: 180673150
• PubChem CID: 14727763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.490796
• LogD (pH = 7.4): 2.490796
• Log P: 2.490796
• Molar Refractivity: 49.6982 cm^3
• Polarizability: 19.484287 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%