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

• ChemBase ID: 54364
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: c12c([nH]cc1Br)ncnc2Cl
• Canonical SMILES: Brc1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
• InChIKey: OXLMTRZWMHIZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine; 5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine; 7-Bromo-6-chloro-7-deazapurine; 5-溴-4-氯-7H-吡咯并[2,3-d]嘧啶; 7-溴-6-氯-7-脱氮杂嘌呤

Database IDs

• CAS Number: 22276-95-5
• MDL Number: MFCD09702029
• PubChem SID: 162059127
• PubChem CID: 5380710

CALCULATED PROPERTIES

• Acid pKa: 11.845286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1021786
• LogD (pH = 7.4): 2.1088324
• Log P: 2.108934
• Molar Refractivity: 47.2503 cm^3
• Polarizability: 18.005606 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-225 °C; 221-225°C; 221-225°C; 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H3BrClN3

DETAILS

Sigma Aldrich - 720194

Packaging
1 g in glass bottle