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

• ChemBase ID: 63418
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: c1(Cl)c2c([nH]cc2Cl)ncn1
• Canonical SMILES: Clc1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C6H3Cl2N3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
• InChIKey: VFTPONHUNNOSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4,5-Dichloro-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 115093-90-8
• MDL Number: MFCD09999173
• PubChem SID: 162029157
• PubChem CID: 11106092

CALCULATED PROPERTIES

• Acid pKa: 11.77848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9380553
• LogD (pH = 7.4): 1.9441292
• Log P: 1.944226
• Molar Refractivity: 44.4323 cm^3
• Polarizability: 17.001053 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%; 95+%