N-(piperazin-1-yl)(tert-butoxy)formamide

• ChemBase ID: 69049
• Molecular Formular: C9H19N3O2
• Molecular Mass: 201.26606
• Monoisotopic Mass: 201.14772686
• SMILES: C(=O)(NN1CCNCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NN1CCNCC1
• InChI: InChI=1S/C9H19N3O2/c1-9(2,3)14-8(13)11-12-6-4-10-5-7-12/h10H,4-7H2,1-3H3,(H,11,13)
• InChIKey: MHKPBRDUFKYAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperazin-1-yl)(tert-butoxy)formamide
• IUPAC Traditional name: N-(piperazin-1-yl)(tert-butoxy)formamide
• Synonyms: tert-Butyl piperazin-1-ylcarbamate

Database IDs

• CAS Number: 147081-80-9
• MDL Number: MFCD11840387
• PubChem SID: 162034778
• PubChem CID: 21701658

CALCULATED PROPERTIES

• Acid pKa: 12.717816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.025057
• LogD (pH = 7.4): -1.5029162
• Log P: -0.023671446
• Molar Refractivity: 53.7439 cm^3
• Polarizability: 21.449396 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%