3-(1H-imidazol-4-yl)propanehydrazide

• ChemBase ID: 171551
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1(c[nH]cn1)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCc1c[nH]cn1
• InChI: InChI=1S/C6H10N4O/c7-10-6(11)2-1-5-3-8-4-9-5/h3-4H,1-2,7H2,(H,8,9)(H,10,11)
• InChIKey: DRBFGXBSMGOXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)propanehydrazide
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)propanehydrazide
• Synonyms: 1H-Imidazole-4-propanoic Acid Hydrazide; 1H-Imidazole-5-propanoic Acid Hydrazide

Database IDs

• CAS Number: 113872-16-5
• PubChem SID: 164227461
• PubChem CID: 13989090

CALCULATED PROPERTIES

• Acid pKa: 12.446031
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0908554
• LogD (pH = 7.4): -1.3463138
• Log P: -1.2924095
• Molar Refractivity: 40.8039 cm^3
• Polarizability: 15.338498 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I356200

Used for the preparation of coupling reagent for derivatization of Cortisol (H714615).

REFERENCES

• Robin, P., et al.: J. Clin. Endocrinol. Metab., 46, 277 (1978)
• Sugii, A., et al.: Chem. Pharmaceut. Bull., 35, 5000 (1978)