6-chloro-9H-purine hydrochloride

• ChemBase ID: 164617
• Molecular Formular: C5H4Cl2N4
• Molecular Mass: 191.01806
• Monoisotopic Mass: 189.98130151
• SMILES: n1cnc2c(c1Cl)nc[nH]2.Cl
• Canonical SMILES: Clc1ncnc2c1nc[nH]2.Cl
• InChI: InChI=1S/C5H3ClN4.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H,7,8,9,10);1H
• InChIKey: UYGNXRBDDSTKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9H-purine hydrochloride
• IUPAC Traditional name: 6-chloro-9H-purine hydrochloride
• Synonyms: 6-Chloropurine, HydrochlorideAlso see C379850

Database IDs

• CAS Number: 88166-54-5
• PubChem SID: 162258752
• PubChem CID: 20487941

CALCULATED PROPERTIES

• Acid pKa: 9.552979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52739924
• LogD (pH = 7.4): 0.52493596
• Log P: 0.52767754
• Molar Refractivity: 37.4515 cm^3
• Polarizability: 14.220208 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Yellow-Orange Solid
• Melting Point: >250°C

Safety Information

• Storage Condition: -20°C Freezer