2-chloro-9-methyl-9H-purine

• ChemBase ID: 114808
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c12nc(ncc2ncn1C)Cl
• Canonical SMILES: Clc1ncc2c(n1)n(C)cn2
• InChI: InChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3
• InChIKey: AMVDDOZWEOPXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-methyl-9H-purine
• IUPAC Traditional name: 2-chloro-9-methylpurine
• Synonyms: 2-Chloro-9-methyl-9H-purine

Database IDs

• CAS Number: 2346-73-8
• MDL Number: MFCD07440150
• PubChem SID: 162099822
• PubChem CID: 7147173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8355182
• LogD (pH = 7.4): 0.83568007
• Log P: 0.8356821
• Molar Refractivity: 41.9807 cm^3
• Polarizability: 16.004114 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.86306

Product Information

• Purity: 91%; 95+%