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

• ChemBase ID: 288715
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: Cc1c[nH]c2nc(Cl)ncc12
• Canonical SMILES: Clc1ncc2c(n1)[nH]cc2C
• InChI: InChI=1S/C7H6ClN3/c1-4-2-9-6-5(4)3-10-7(8)11-6/h2-3H,1H3,(H,9,10,11)
• InChIKey: VANYVMUNLQUYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 909562-81-8
• MDL Number: MFCD13189359
• PubChem SID: 180674246
• PubChem CID: 70700274

CALCULATED PROPERTIES

• Acid pKa: 15.199893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.916498
• LogD (pH = 7.4): 1.9376543
• Log P: 1.9379312
• Molar Refractivity: 44.3012 cm^3
• Polarizability: 16.854164 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%