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34376-54-0 molecular structure
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1,4-diazepan-5-one; acetic acid

ChemBase ID: 248588
Molecular Formular: C7H14N2O3
Molecular Mass: 174.19766
Monoisotopic Mass: 174.10044232
SMILES and InChIs

SMILES:
C1(=O)NCCNCC1.C(=O)(O)C
Canonical SMILES:
O=C1NCCNCC1.CC(=O)O
InChI:
InChI=1S/C5H10N2O.C2H4O2/c8-5-1-2-6-3-4-7-5;1-2(3)4/h6H,1-4H2,(H,7,8);1H3,(H,3,4)
InChIKey:
WDCHTLQVOSCJSJ-UHFFFAOYSA-N

Cite this record

CBID:248588 http://www.chembase.cn/molecule-248588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diazepan-5-one; acetic acid
IUPAC Traditional name
1,4-diazepan-5-one; acetic acid
Synonyms
1,4-diazepan-5-one acetate
CAS Number
34376-54-0
MDL Number
MFCD08262831
PubChem SID
164304498
PubChem CID
16334829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12893 external link Add to cart Please log in.
Data Source Data ID
PubChem 16334829 external link

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 Product Information Bioassay(PubChem)
Melting Point
134 - 136°C expand Show data source
Hydrophobicity(logP)
-0.975 expand Show data source
Purity
95% expand Show data source
Salt Data
CH3COOH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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