tert-butyl 4-(hydrazinecarbonyl)piperidine-1-carboxylate

• ChemBase ID: 44344
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C(=O)(N1CCC(C(=O)NN)CC1)OC(C)(C)C
• Canonical SMILES: NNC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-6-4-8(5-7-14)9(15)13-12/h8H,4-7,12H2,1-3H3,(H,13,15)
• InChIKey: JLIKTOWFNQDEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(hydrazinecarbonyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(hydrazinecarbonyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(hydrazinocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate; tert-butyl 4-(hydrazinecarbonyl)piperidine-1-carboxylate; Isonipecotic acid hydrazide, N1-BOC protected; 4-(Hydrazinocarbonyl)piperidine, N1-BOC protected; tert-Butyl 4-(hydrazinocarbonyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)piperidine-4-carbohydrazide; 1-BOC-ISONIPECOTIC ACID HYDRAZIDE

Database IDs

• CAS Number: 187834-88-4
• MDL Number: MFCD06795927
• PubChem SID: 162049107
• PubChem CID: 22713165

CALCULATED PROPERTIES

• Acid pKa: 12.898517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.057492524
• LogD (pH = 7.4): 0.059973907
• Log P: 0.060006924
• Molar Refractivity: 64.3767 cm^3
• Polarizability: 24.852577 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C; 98 - 100°C
• Hydrophobicity(logP): -0.079

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%