2-chloro-N,N-dimethyl-9H-purin-6-amine

• ChemBase ID: 806492
• Molecular Formular: C7H8ClN5
• Molecular Mass: 197.62492
• Monoisotopic Mass: 197.04682296
• SMILES: c1nc2c(nc(nc2[nH]1)Cl)N(C)C
• Canonical SMILES: Clc1nc(N(C)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C7H8ClN5/c1-13(2)6-4-5(10-3-9-4)11-7(8)12-6/h3H,1-2H3,(H,9,10,11,12)
• InChIKey: BJAYANZFEQNNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethyl-9H-purin-6-amine
• IUPAC Traditional name: 2-chloro-N,N-dimethyl-9H-purin-6-amine
• Synonyms: 2-CHLORO-N,N-DIMETHYL-9H-PURIN-6-AMINE

Database IDs

• CAS Number: 100960-20-1

CALCULATED PROPERTIES

• Acid pKa: 9.592656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3144577
• LogD (pH = 7.4): 1.3120124
• Log P: 1.3145075
• Molar Refractivity: 51.8261 cm^3
• Polarizability: 19.065334 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%