2-(benzyloxy)acetohydrazide

• ChemBase ID: 176595
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: N(C(=O)COCc1ccccc1)N
• Canonical SMILES: NNC(=O)COCc1ccccc1
• InChI: InChI=1S/C9H12N2O2/c10-11-9(12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)
• InChIKey: KYGYCAUNXCVLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)acetohydrazide
• IUPAC Traditional name: 2-(benzyloxy)acetohydrazide
• Synonyms: Benzyloxyacetic Acid Hydrazide; N-Amino-2-(phenylmethoxy)acetamide; 2-(Benzyloxy)acetic Acid Hydrazide; 2-(Phenylmethoxy)-acetic Acid Hydrazide; 2-(benzyloxy)acetohydrazide

Database IDs

• CAS Number: 39256-35-4
• MDL Number: MFCD11643407
• PubChem SID: 164232505
• PubChem CID: 22480342

CALCULATED PROPERTIES

• Acid pKa: 12.494774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2213376
• LogD (pH = 7.4): 0.22355591
• Log P: 0.22358756
• Molar Refractivity: 50.016 cm^3
• Polarizability: 19.17865 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light yellow SOlid
• Hydrophobicity(logP): 0.201

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - P335680

Used in the preparation of boronate ester thrombin inhibitors.

REFERENCES

• Duncia, J. et al.: Bioorgan. Med. Chem. Lett. 8, 775 (1998).