2-chloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 287591
• Molecular Formular: C6H6ClN3
• Molecular Mass: 155.58494
• Monoisotopic Mass: 155.02502489
• SMILES: Clc1ncc2c(CNC2)n1
• Canonical SMILES: Clc1ncc2c(n1)CNC2
• InChI: InChI=1S/C6H6ClN3/c7-6-9-2-4-1-8-3-5(4)10-6/h2,8H,1,3H2
• InChIKey: VJPICIAGVDFWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-chloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-Chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 954232-71-4
• MDL Number: MFCD09750206
• PubChem SID: 180673122
• PubChem CID: 22308485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6951329
• LogD (pH = 7.4): -0.043997567
• Log P: 0.34933382
• Molar Refractivity: 39.5013 cm^3
• Polarizability: 15.040731 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%