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

• ChemBase ID: 50685
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c12c(ncnc2cc[nH]1)Cl
• Canonical SMILES: Clc1ncnc2c1[nH]cc2
• InChI: InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H
• InChIKey: ZGJDDWOXVGDTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84905-80-6
• MDL Number: MFCD06658411
• PubChem SID: 162055448
• PubChem CID: 5370695

CALCULATED PROPERTIES

• Acid pKa: 12.257262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3520498
• LogD (pH = 7.4): 1.3584812
• Log P: 1.3585696
• Molar Refractivity: 39.3029 cm^3
• Polarizability: 15.705161 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%

DETAILS

Toronto Research Chemicals - C380040

4-Chloro-5H-pyrrolo[3,2-d]pyrimidine is a chlorinated pyrrolopyrimidine used in the preparation of compounds with antibacterial and antitumor activities.

REFERENCES

• Sizova, O.S. et al.: Khim.-Farmat. Zhur., 16, 1338 (1982)