2-chloro-7-methyl-7H-purin-6-amine

• ChemBase ID: 108974
• Molecular Formular: C6H6ClN5
• Molecular Mass: 183.59834
• Monoisotopic Mass: 183.0311729
• SMILES: Cn1cnc2nc(Cl)nc(N)c12
• Canonical SMILES: Clc1nc(N)c2c(n1)ncn2C
• InChI: InChI=1S/C6H6ClN5/c1-12-2-9-5-3(12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)
• InChIKey: COUCYQIHVPHAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methyl-7H-purin-6-amine
• IUPAC Traditional name: 2-chloro-7-methylpurin-6-amine
• Synonyms: 6-AMINO-2-CHLORO-7-METHYLPURINE

Database IDs

• CAS Number: 5453-10-1
• PubChem SID: 162094643
• PubChem CID: 227462

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5586602
• LogD (pH = 7.4): 0.558755
• Log P: 0.5587562
• Molar Refractivity: 48.6148 cm^3
• Polarizability: 17.159508 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209408

MP Biomedicals Rare Chemical collection