7-benzyl-2-chloro-7H-purin-6-amine

• ChemBase ID: 14099
• Molecular Formular: C12H10ClN5
• Molecular Mass: 259.6943
• Monoisotopic Mass: 259.06247303
• SMILES: c12n(Cc3ccccc3)cnc1nc(nc2N)Cl
• Canonical SMILES: Clc1nc(N)c2c(n1)ncn2Cc1ccccc1
• InChI: InChI=1S/C12H10ClN5/c13-12-16-10(14)9-11(17-12)15-7-18(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,16,17)
• InChIKey: YRLFBWHEVKVQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-2-chloro-7H-purin-6-amine
• IUPAC Traditional name: 7-benzyl-2-chloropurin-6-amine
• Synonyms: 6-Amino-7-benzyl-2-chloropurine

Database IDs

• MDL Number: MFCD01114750
• PubChem SID: 160977406
• PubChem CID: 3126734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2831478
• LogD (pH = 7.4): 2.2832282
• Log P: 2.2832294
• Molar Refractivity: 73.2274 cm^3
• Polarizability: 26.693306 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false