methyl 3-hydrazinylbenzoate hydrochloride

• ChemBase ID: 247677
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: C(=O)(c1cc(NN)ccc1)OC.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)NN.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-12-8(11)6-3-2-4-7(5-6)10-9;/h2-5,10H,9H2,1H3;1H
• InChIKey: OBALLCFRLYMDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydrazinylbenzoate hydrochloride
• IUPAC Traditional name: methyl 3-hydrazinylbenzoate hydrochloride
• Synonyms: methyl 3-hydrazinylbenzoate hydrochloride

Database IDs

• MDL Number: MFCD20039888
• PubChem SID: 164303587
• PubChem CID: 23285088

CALCULATED PROPERTIES

• Acid pKa: 19.91657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2247658
• LogD (pH = 7.4): 1.3662275
• Log P: 1.3683654
• Molar Refractivity: 47.79 cm^3
• Polarizability: 17.318018 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%