tert-butyl 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate

• ChemBase ID: 142786
• Molecular Formular: C11H11BrClN3O2
• Molecular Mass: 332.58094
• Monoisotopic Mass: 330.97231629
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1ncnc2Cl)Br
• Canonical SMILES: O=C(n1cc(c2c1ncnc2Cl)Br)OC(C)(C)C
• InChI: InChI=1S/C11H11BrClN3O2/c1-11(2,3)18-10(17)16-4-6(12)7-8(13)14-5-15-9(7)16/h4-5H,1-3H3
• InChIKey: MLKPVEXAHVARSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
• Synonyms: 7-Bromo-6-chloro-7-deazapurine-9-carboxylic acid tert-butyl ester; tert-Butyl 7-bromo-6-chloro-7-deazapurine-9-carboxylate; 9-Boc-7-bromo-6-chloro-7-deazapurine; 5-Bromo-4-chloro-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid tert-butyl ester; 5-溴-4-氯-吡咯并[2,3-d]嘧啶-7-羧酸叔丁酯; 7-溴-6-氯-7-氮杂嘌呤-9-羧酸叔丁酯; 叔丁基-7-溴-6-氯-7-氮杂嘌呤-9-羧酸酯; 9-Boc-7-溴-6-氯-7-氮杂嘌呤; 9-Boc-7-溴-6-氯-7-脱氮嘌呤

Database IDs

• MDL Number: MFCD15144827
• PubChem SID: 162237012
• PubChem CID: 71306609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.101924
• LogD (pH = 7.4): 3.101993
• Log P: 3.1019938
• Molar Refractivity: 71.9498 cm^3
• Polarizability: 27.964525 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11BrClN3O2

DETAILS

Sigma Aldrich - 715115

Packaging
1 g in glass bottle