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117078-69-0 molecular structure
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N'-(1-methylazepan-4-yl)benzohydrazide hydrochloride

ChemBase ID: 173322
Molecular Formular: C14H22ClN3O
Molecular Mass: 283.79698
Monoisotopic Mass: 283.14514002
SMILES and InChIs

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

Cite this record

CBID:173322 http://www.chembase.cn/molecule-173322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
117078-69-0
PubChem SID
164229232
PubChem CID
66524312

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M288685 external link Add to cart
PubChem 66524312 external link
Data Source Data ID Price
TRC
M288685 external link Add to cart Please log in.
Data Source Data ID
PubChem 66524312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.484596  H Acceptors
H Donor LogD (pH = 5.5) -2.081626 
LogD (pH = 7.4) -0.7709491  Log P 1.2952553 
Molar Refractivity 84.0437 cm3 Polarizability 28.275484 Å3
Polar Surface Area 44.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M288685 external link
An intermediate in the preparation of Azelastine (A808250).

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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