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

• ChemBase ID: 65886
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: n1cnc2c(c1Cl)c(c[nH]2)CC
• Canonical SMILES: CCc1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C8H8ClN3/c1-2-5-3-10-8-6(5)7(9)11-4-12-8/h3-4H,2H2,1H3,(H,10,11,12)
• InChIKey: HXTUOLGGMWNTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1004992-44-2
• MDL Number: MFCD18375135
• PubChem SID: 162031625
• PubChem CID: 66523125

CALCULATED PROPERTIES

• Acid pKa: 14.238009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2817132
• LogD (pH = 7.4): 2.29796
• Log P: 2.2981715
• Molar Refractivity: 49.2697 cm^3
• Polarizability: 18.638971 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%