tert-butyl 4-(2-hydrazinylpyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 60601
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: c1nc(nc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)NN
• Canonical SMILES: NNc1nccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N6O2/c1-13(2,3)21-12(20)19-8-6-18(7-9-19)10-4-5-15-11(16-10)17-14/h4-5H,6-9,14H2,1-3H3,(H,15,16,17)
• InChIKey: UCMVCJNBDFDXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-hydrazinylpyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-hydrazinylpyrimidin-4-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-hydrazinopyrimidin-4-yl)-piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD19103502
• PubChem SID: 162026342
• PubChem CID: 56760828

CALCULATED PROPERTIES

• Acid pKa: 15.668461
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1023719
• LogD (pH = 7.4): 0.40103057
• Log P: 1.5699302
• Molar Refractivity: 82.8676 cm^3
• Polarizability: 30.037512 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false