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

• ChemBase ID: 64922
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: n1c(ncc2c1CN(C2)C(=O)OC(C)(C)C)N
• Canonical SMILES: Nc1ncc2c(n1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3,(H2,12,13,14)
• InChIKey: CCGFCEXVKKHXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1105187-42-5
• MDL Number: MFCD08447404
• PubChem SID: 162030661
• PubChem CID: 46839891

CALCULATED PROPERTIES

• Acid pKa: 16.431686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5727933
• LogD (pH = 7.4): 0.57382345
• Log P: 0.5738366
• Molar Refractivity: 63.6442 cm^3
• Polarizability: 23.783474 Å^3
• Polar Surface Area: 81.34 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+%