tert-butyl 4-(5-amino-1H-pyrazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 63621
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: C(=O)(OC(C)(C)C)N1CCC(c2cc(N)[nH]n2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(c1)N)OC(C)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-4-9(5-7-17)10-8-11(14)16-15-10/h8-9H,4-7H2,1-3H3,(H3,14,15,16)
• InChIKey: RPOLHXPGLRUGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-amino-1H-pyrazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-amino-1H-pyrazol-3-yl)piperidine-1-carboxylate
• Synonyms: 4-(5-Amino-1H-pyrazol-3-yl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1169563-99-8
• MDL Number: MFCD16618570
• PubChem SID: 162029360
• PubChem CID: 49761279

CALCULATED PROPERTIES

• Acid pKa: 13.915397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0533816
• LogD (pH = 7.4): 1.0559036
• Log P: 1.055936
• Molar Refractivity: 73.7173 cm^3
• Polarizability: 27.885803 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%