ethyl 3-hydrazinyl-4-methylbenzoate hydrochloride

• ChemBase ID: 37558
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: c1cc(cc(c1C)NN)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)NN)C.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-3-14-10(13)8-5-4-7(2)9(6-8)12-11;/h4-6,12H,3,11H2,1-2H3;1H
• InChIKey: BAKCTIHVWUYIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydrazinyl-4-methylbenzoate hydrochloride
• IUPAC Traditional name: ethyl 3-hydrazinyl-4-methylbenzoate hydrochloride
• Synonyms: Ethyl 3-hydrazino-4-methylbenzoate hydrochloride

Database IDs

• MDL Number: MFCD12028211
• PubChem SID: 161000865
• PubChem CID: 46737006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.090438
• LogD (pH = 7.4): 2.236377
• Log P: 2.2385948
• Molar Refractivity: 57.5798 cm^3
• Polarizability: 20.917711 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false