tert-butyl 2,4-dichloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

• ChemBase ID: 64652
• Molecular Formular: C11H13Cl2N3O2
• Molecular Mass: 290.14582
• Monoisotopic Mass: 289.03848203
• SMILES: c12c(nc(nc1CN(C(=O)OC(C)(C)C)C2)Cl)Cl
• Canonical SMILES: Clc1nc2CN(Cc2c(n1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13Cl2N3O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h4-5H2,1-3H3
• InChIKey: WUYSMOCOXBLFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,4-dichloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2,4-dichloro-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• Synonyms: tert-Butyl 2,4-Dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

Database IDs

• CAS Number: 903129-71-5
• MDL Number: MFCD08273919
• PubChem SID: 162030391
• PubChem CID: 17998715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4567487
• LogD (pH = 7.4): 2.4567487
• Log P: 2.4567487
• Molar Refractivity: 70.3625 cm^3
• Polarizability: 26.690746 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%