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

• ChemBase ID: 288103
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: O=C(N1Cc2nc(Cl)ncc2C1)OC(C)(C)C
• Canonical SMILES: Clc1ncc2c(n1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3
• InChIKey: GMGOBQAMJNTCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211581-47-3
• MDL Number: MFCD17215802
• PubChem SID: 180673634
• PubChem CID: 66570699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6325269
• LogD (pH = 7.4): 1.6325269
• Log P: 1.6325269
• Molar Refractivity: 64.4964 cm^3
• Polarizability: 24.675074 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%