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

• ChemBase ID: 63462
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1c2c(cc[nH]2)nc(Cl)n1
• Canonical SMILES: Clc1nc2cc[nH]c2cn1
• InChI: InChI=1S/C6H4ClN3/c7-6-9-3-5-4(10-6)1-2-8-5/h1-3,8H
• InChIKey: LWPPASWKWXDDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1119280-66-8
• MDL Number: MFCD11869949
• PubChem SID: 162029201
• PubChem CID: 45789986

CALCULATED PROPERTIES

• Acid pKa: 13.084467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4423745
• LogD (pH = 7.4): 1.4428906
• Log P: 1.4428982
• Molar Refractivity: 38.9354 cm^3
• Polarizability: 15.745887 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+%