2-amino-N'-[(benzyloxy)carbonyl]acetohydrazide; trifluoroacetic acid

• ChemBase ID: 130913
• Molecular Formular: C12H14F3N3O5
• Molecular Mass: 337.2518696
• Monoisotopic Mass: 337.08855522
• SMILES: c1ccc(cc1)COC(=O)NNC(=O)CN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCC(=O)NNC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H13N3O3.C2HF3O2/c11-6-9(14)12-13-10(15)16-7-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5H,6-7,11H2,(H,12,14)(H,13,15);(H,6,7)
• InChIKey: ZYWUIPUGRJNRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N'-[(benzyloxy)carbonyl]acetohydrazide; trifluoroacetic acid
• IUPAC Traditional name: 2-amino-N'-[(benzyloxy)carbonyl]acetohydrazide; trifluoroacetic acid
• Synonyms: Gly-NHNH-Cbz; (Z-Hydrazido)glycine trifluoroacetate salt

Database IDs

• CAS Number: 19704-03-1
• MDL Number: MFCD00058603
• PubChem SID: 162225191
• PubChem CID: 56777296

CALCULATED PROPERTIES

• Acid pKa: 10.0712185
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3414447
• LogD (pH = 7.4): -0.6780018
• Log P: -0.20010328
• Molar Refractivity: 56.9277 cm^3
• Polarizability: 22.367304 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C