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

• ChemBase ID: 54920
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: c1(nc2c(c(n1)Cl)[nH]cc2)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)cc[nH]2
• InChI: InChI=1S/C6H3Cl2N3/c7-5-4-3(1-2-9-4)10-6(8)11-5/h1-2,9H
• InChIKey: MVTLFDKTYGKJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63200-54-4
• MDL Number: MFCD08059281
• PubChem SID: 162059683
• PubChem CID: 5375053

CALCULATED PROPERTIES

• Acid pKa: 12.255313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.26712
• LogD (pH = 7.4): 2.2671142
• Log P: 2.26712
• Molar Refractivity: 44.8015 cm^3
• Polarizability: 17.730284 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+%