1-{1-[(tert-butoxy)carbonyl]azepan-4-yl}-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 62119
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(cn(nc1)C1CCN(C(=O)OC(C)(C)C)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(CC1)n1ncc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)17-7-4-5-12(6-8-17)18-10-11(9-16-18)13(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)
• InChIKey: IIVJLAFREWVEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(tert-butoxy)carbonyl]azepan-4-yl}-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[1-(tert-butoxycarbonyl)azepan-4-yl]pyrazole-4-carboxylic acid
• Synonyms: 4-(4-Carboxy-pyrazol-1-yl)-azepane-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605791
• PubChem SID: 162027858
• PubChem CID: 66509376

CALCULATED PROPERTIES

• Acid pKa: 3.4263039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5648465
• LogD (pH = 7.4): -1.8945974
• Log P: 1.5030026
• Molar Refractivity: 92.0137 cm^3
• Polarizability: 30.980877 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false