9-(2-chloroethyl)-9H-purin-6-amine

• ChemBase ID: 164233
• Molecular Formular: C7H8ClN5
• Molecular Mass: 197.62492
• Monoisotopic Mass: 197.04682296
• SMILES: n1cnc2c(c1N)ncn2CCCl
• Canonical SMILES: ClCCn1cnc2c1ncnc2N
• InChI: InChI=1S/C7H8ClN5/c8-1-2-13-4-12-5-6(9)10-3-11-7(5)13/h3-4H,1-2H2,(H2,9,10,11)
• InChIKey: KXIXGDZXYORBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-chloroethyl)-9H-purin-6-amine
• IUPAC Traditional name: 9-(2-chloroethyl)purin-6-amine
• Synonyms: 9-(2-Chloroethyl)adenine; NSC 50715; 9-(2-Chloro-ethyl)-9H-purin-6-ylamine

Database IDs

• CAS Number: 19255-48-2
• PubChem SID: 162258368
• PubChem CID: 242263

CALCULATED PROPERTIES

• Acid pKa: 18.590004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2044027
• LogD (pH = 7.4): 0.3548446
• Log P: 0.35715318
• Molar Refractivity: 50.8393 cm^3
• Polarizability: 18.818455 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Off-White Solid
• Melting Point: 206-208°C

Safety Information

• Storage Condition: Refrigerator