7-benzyl-4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 298087
• Molecular Formular: C13H9ClIN3
• Molecular Mass: 369.58813
• Monoisotopic Mass: 368.95297298
• SMILES: c1ccc(cc1)Cn1cc(c2c1ncnc2Cl)I
• Canonical SMILES: Ic1cn(c2c1c(Cl)ncn2)Cc1ccccc1
• InChI: InChI=1S/C13H9ClIN3/c14-12-11-10(15)7-18(13(11)17-8-16-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
• InChIKey: NWGKGMFQFVMROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7-benzyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
• Synonyms: 7-Benzyl-4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine; 9-Benzyl-6-chloro-7-iodo-7-deazapurine; 9-苄基-6-氯-7-碘-7-脱氮嘌呤

Database IDs

• MDL Number: MFCD16660858
• PubChem SID: 180683618
• PubChem CID: 57416867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.211568
• LogD (pH = 7.4): 4.2172027
• Log P: 4.217275
• Molar Refractivity: 82.4993 cm^3
• Polarizability: 31.49318 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%