tert-butyl 1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-5-carboxylate

• ChemBase ID: 279458
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(C1)[nH]cn2
• Canonical SMILES: O=C(N1Cc2c(C1)nc[nH]2)OC(C)(C)C
• InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-4-7-8(5-13)12-6-11-7/h6H,4-5H2,1-3H3,(H,11,12)
• InChIKey: NMISNVXMWMBRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-5-carboxylate
• IUPAC Traditional name: tert-butyl 1H,4H,6H-pyrrolo[3,4-d]imidazole-5-carboxylate
• Synonyms: tert-butyl 1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-5-carboxylate

Database IDs

• MDL Number: MFCD09971753
• PubChem SID: 164335368
• PubChem CID: 25324786

CALCULATED PROPERTIES

• Acid pKa: 12.105447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0056524253
• LogD (pH = 7.4): 0.4369144
• Log P: 0.449018
• Molar Refractivity: 55.1658 cm^3
• Polarizability: 21.237854 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%