tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl}piperazine-1-carboxylate

• ChemBase ID: 44408
• Molecular Formular: C14H22N6O3
• Molecular Mass: 322.36288
• Monoisotopic Mass: 322.17533859
• SMILES: c1(nc(/C(=N/O)/N)ccn1)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O/N=C(/c1ccnc(n1)N1CCN(CC1)C(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C14H22N6O3/c1-14(2,3)23-13(21)20-8-6-19(7-9-20)12-16-5-4-10(17-12)11(15)18-22/h4-5,22H,6-9H2,1-3H3,(H2,15,18)
• InChIKey: KMFGHJRZYKUKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl}piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-{4-[amino(hydroxyimino)methyl]-2-pyrimidinyl}tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD11841012
• PubChem SID: 162049171
• PubChem CID: 45588372

CALCULATED PROPERTIES

• Acid pKa: 9.997612
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.88680995
• LogD (pH = 7.4): 0.88587356
• Log P: 0.8869671
• Molar Refractivity: 85.4976 cm^3
• Polarizability: 31.908688 Å^3
• Polar Surface Area: 117.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 198 °C; 197-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%