4,6-dichloro-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 242072
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: c12c([nH]c(c1)Cl)ncnc2Cl
• Canonical SMILES: Clc1[nH]c2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C6H3Cl2N3/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H,(H,9,10,11)
• InChIKey: CGTRULURZFVPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4,6-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4,6-dichloro-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD11518912
• PubChem SID: 164297982
• PubChem CID: 14431058

CALCULATED PROPERTIES

• Acid pKa: 10.347478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6566167
• LogD (pH = 7.4): 1.6587622
• Log P: 1.6592367
• Molar Refractivity: 44.4334 cm^3
• Polarizability: 16.98936 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%