2-chloro-7H-purine

• ChemBase ID: 63109
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: c12c(nc(Cl)nc1)nc[nH]2
• Canonical SMILES: Clc1ncc2c(n1)nc[nH]2
• InChI: InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)
• InChIKey: JBMBVWROWJGFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7H-purine; 2-chloro-9H-purine
• IUPAC Traditional name: 2-chloro-7H-purine; 2-chloro-9H-purine
• Synonyms: 2-Chloro-7H-purine; 2-CHLOROPURINE; 2-Chloro-9H-purine

Database IDs

• CAS Number: 1681-15-8
• MDL Number: MFCD00194007; MFCD00137826
• PubChem SID: 162028848
• PubChem CID: 519314

CALCULATED PROPERTIES

• Acid pKa: 10.426572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6118167
• LogD (pH = 7.4): 0.6116363
• Log P: 0.61200607
• Molar Refractivity: 37.084 cm^3
• Polarizability: 14.253957 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.4731

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%