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208245-76-5 molecular structure
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1,4-diazepan-5-one hydrochloride

ChemBase ID: 80474
Molecular Formular: C5H11ClN2O
Molecular Mass: 150.60664
Monoisotopic Mass: 150.05599066
SMILES and InChIs

SMILES:
N1C(=O)CCNCC1.Cl
Canonical SMILES:
O=C1NCCNCC1.Cl
InChI:
InChI=1S/C5H10N2O.ClH/c8-5-1-2-6-3-4-7-5;/h6H,1-4H2,(H,7,8);1H
InChIKey:
WOSZTROLFNNEIW-UHFFFAOYSA-N

Cite this record

CBID:80474 http://www.chembase.cn/molecule-80474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diazepan-5-one hydrochloride
IUPAC Traditional name
1,4-diazepan-5-one hydrochloride
Synonyms
Homopiperazin-5-one hydrochloride
1,4-Diazepan-5-one hydrochloride
CAS Number
208245-76-5
MDL Number
MFCD09864983
PubChem SID
162067594
PubChem CID
23090369

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.785261  H Acceptors
H Donor LogD (pH = 5.5) -3.782306 
LogD (pH = 7.4) -2.0498073  Log P -1.2326739 
Molar Refractivity 30.2273 cm3 Polarizability 11.95924 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
217 - 219°C expand Show data source
Hydrophobicity(logP)
-0.975 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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