N'-(1-methylazepan-4-yl)benzohydrazide hydrochloride

• ChemBase ID: 173322
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: c1cccc(c1)C(=O)NNC1CCN(CCC1)C.Cl
• Canonical SMILES: CN1CCCC(CC1)NNC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c1-17-10-5-8-13(9-11-17)15-16-14(18)12-6-3-2-4-7-12;/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,16,18);1H
• InChIKey: LBMOWZCEDIZQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1-methylazepan-4-yl)benzohydrazide hydrochloride
• IUPAC Traditional name: N'-(1-methylazepan-4-yl)benzohydrazide hydrochloride
• Synonyms: Benzoic Acid 2-(Hexahydro-1-methyl-1H-azepin-4-yl)hydrazide Hydrochloride; N'-(1-Methylazepan-4-yl)benzohydrazine

Database IDs

• CAS Number: 117078-69-0
• PubChem SID: 164229232
• PubChem CID: 66524312

CALCULATED PROPERTIES

• Acid pKa: 14.484596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.081626
• LogD (pH = 7.4): -0.7709491
• Log P: 1.2952553
• Molar Refractivity: 84.0437 cm^3
• Polarizability: 28.275484 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M288685

An intermediate in the preparation of Azelastine (A808250).

REFERENCES

• Scheffler, G. et al.: Arch. Pharm., 321, 205 (1988)