tert-butyl 1-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase ID: 255504
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n12c(C(N(C(=O)OC(C)(C)C)CC2)C)ccc1c1nnn[nH]1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2c1nnn[nH]1)OC(C)(C)C
• InChI: InChI=1S/C14H20N6O2/c1-9-10-5-6-11(12-15-17-18-16-12)20(10)8-7-19(9)13(21)22-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16,17,18)
• InChIKey: ZKUOUMWEDZGGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• Synonyms: tert-butyl 1-methyl-6-(1H-tetrazol-5-yl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

Database IDs

• MDL Number: MFCD09971606
• PubChem SID: 164311414
• PubChem CID: 42953282

CALCULATED PROPERTIES

• Acid pKa: 3.982436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20989113
• LogD (pH = 7.4): -0.121210486
• Log P: 1.4839603
• Molar Refractivity: 93.5236 cm^3
• Polarizability: 31.15052 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%