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

• ChemBase ID: 65007
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: n1c(nc2c(c1)CN(C2)C(=O)OC(C)(C)C)C
• Canonical SMILES: Cc1ncc2c(n1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O2/c1-8-13-5-9-6-15(7-10(9)14-8)11(16)17-12(2,3)4/h5H,6-7H2,1-4H3
• InChIKey: YXNOCWXSPOTSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1160995-19-6
• MDL Number: MFCD12400787
• PubChem SID: 162030746
• PubChem CID: 46839996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2388842
• LogD (pH = 7.4): 1.2390013
• Log P: 1.2390028
• Molar Refractivity: 63.6222 cm^3
• Polarizability: 24.384478 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+%