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

• ChemBase ID: 298086
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1ccc(cc1)Cn1ccc2c1ncnc2Cl
• Canonical SMILES: Clc1ncnc2c1ccn2Cc1ccccc1
• InChI: InChI=1S/C13H10ClN3/c14-12-11-6-7-17(13(11)16-9-15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
• InChIKey: KMWWCJXJJNHTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09953011
• PubChem SID: 180683617
• PubChem CID: 15185356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2650275
• LogD (pH = 7.4): 3.2880292
• Log P: 3.2883306
• Molar Refractivity: 69.1368 cm^3
• Polarizability: 26.381842 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%