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94215-90-4 molecular structure
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7-phenyl-1,4-diazepan-5-one hydrochloride

ChemBase ID: 176460
Molecular Formular: C11H15ClN2O
Molecular Mass: 226.7026
Monoisotopic Mass: 226.08729079
SMILES and InChIs

SMILES:
C1CNC(=O)CC(N1)c1ccccc1.Cl
Canonical SMILES:
O=C1NCCNC(C1)c1ccccc1.Cl
InChI:
InChI=1S/C11H14N2O.ClH/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9;/h1-5,10,12H,6-8H2,(H,13,14);1H
InChIKey:
XMHXBJNGMKAXIA-UHFFFAOYSA-N

Cite this record

CBID:176460 http://www.chembase.cn/molecule-176460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-phenyl-1,4-diazepan-5-one hydrochloride
IUPAC Traditional name
7-phenyl-1,4-diazepan-5-one hydrochloride
Synonyms
Hexahydro-7-phenyl-5H-1,4-diazepin-5-one Hydrochloride
7-Phenyl-1,4-diazepan-5-one Hydrochloride
CAS Number
94215-90-4
PubChem SID
164232370
PubChem CID
71751573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P319710 external link Add to cart
PubChem 71751573 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71751573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.704791  H Acceptors
H Donor LogD (pH = 5.5) -1.5077434 
LogD (pH = 7.4) 0.14863843  Log P 0.55156624 
Molar Refractivity 54.5101 cm3 Polarizability 21.539072 Å3
Polar Surface Area 41.13 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 - P319710 external link
An azepine derivative used in the preparation of farnesyltransferase inhibitors and destabilizing microtubule agents in hormone-resistant prostate cancer.

REFERENCES

REFERENCES

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  • • Wlodarczyk, N. et al.: J. Med. Chem., 54, 1178 (2011)
  • • Wlodarczyk, N. et al.: Oncol. Res., 16, 107 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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