2-chloro-6-hydrazinyl-9H-purine

• ChemBase ID: 121224
• Molecular Formular: C5H5ClN6
• Molecular Mass: 184.5864
• Monoisotopic Mass: 184.02642187
• SMILES: n1c(c2c(nc1Cl)[nH]cn2)NN
• Canonical SMILES: NNc1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C5H5ClN6/c6-5-10-3-2(8-1-9-3)4(11-5)12-7/h1H,7H2,(H2,8,9,10,11,12)
• InChIKey: QCFNQRYMMJROEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-hydrazinyl-9H-purine
• IUPAC Traditional name: 2-chloro-6-hydrazinyl-9H-purine
• Synonyms: 2-chloro-6-hydrazinyl-9H-purine

Database IDs

• PubChem SID: 162215577
• PubChem CID: 521485

CALCULATED PROPERTIES

• Acid pKa: 9.38133
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.58661634
• LogD (pH = 7.4): 0.5906962
• Log P: 0.5981062
• Molar Refractivity: 47.1042 cm^3
• Polarizability: 16.849447 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true