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

• ChemBase ID: 65887
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: n1cnc2c(c1Cl)c(c[nH]2)C
• Canonical SMILES: Cc1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C7H6ClN3/c1-4-2-9-7-5(4)6(8)10-3-11-7/h2-3H,1H3,(H,9,10,11)
• InChIKey: NISJMYPRXDUYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1618-36-6
• MDL Number: MFCD09264586
• PubChem SID: 162031626
• PubChem CID: 14809282

CALCULATED PROPERTIES

• Acid pKa: 14.365139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8368342
• LogD (pH = 7.4): 1.8533875
• Log P: 1.8536028
• Molar Refractivity: 44.6687 cm^3
• Polarizability: 16.803238 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: 95+%; 97%