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

• ChemBase ID: 54917
• Molecular Formular: C6H3ClFN3
• Molecular Mass: 171.5595232
• Monoisotopic Mass: 170.99995301
• SMILES: c1nc2c(c(n1)Cl)[nH]cc2F
• Canonical SMILES: Fc1c[nH]c2c1ncnc2Cl
• InChI: InChI=1S/C6H3ClFN3/c7-6-5-4(10-2-11-6)3(8)1-9-5/h1-2,9H
• InChIKey: ROURMPCBSJROBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19105251
• PubChem SID: 162059680
• PubChem CID: 56773430

CALCULATED PROPERTIES

• Acid pKa: 10.261986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5011815
• LogD (pH = 7.4): 1.5006964
• Log P: 1.5012716
• Molar Refractivity: 39.5193 cm^3
• Polarizability: 15.443937 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%