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

• ChemBase ID: 54365
• Molecular Formular: C6H3ClFN3
• Molecular Mass: 171.5595232
• Monoisotopic Mass: 170.99995301
• SMILES: c12c([nH]cc1F)ncnc2Cl
• Canonical SMILES: Fc1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C6H3ClFN3/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,(H,9,10,11)
• InChIKey: OOBFPXOXHUBRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine; 6-Chloro-7-fluoro-7-deazapurine

Database IDs

• CAS Number: 582313-57-3
• MDL Number: MFCD12924542
• PubChem SID: 162059128
• PubChem CID: 11321224

CALCULATED PROPERTIES

• Acid pKa: 11.178251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.478716
• LogD (pH = 7.4): 1.4827582
• Log P: 1.4828833
• Molar Refractivity: 39.8439 cm^3
• Polarizability: 14.822823 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 180 (dec) °C; 177-180°C(dec); 177-180(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%