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61903-11-5 molecular structure
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1-(1,4-diazepan-1-yl)ethan-1-one

ChemBase ID: 157924
Molecular Formular: C7H14N2O
Molecular Mass: 142.19886
Monoisotopic Mass: 142.11061308
SMILES and InChIs

SMILES:
CC(=O)N1CCCNCC1
Canonical SMILES:
CC(=O)N1CCNCCC1
InChI:
InChI=1S/C7H14N2O/c1-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3
InChIKey:
TWJPZMYNUBAUGA-UHFFFAOYSA-N

Cite this record

CBID:157924 http://www.chembase.cn/molecule-157924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,4-diazepan-1-yl)ethan-1-one
IUPAC Traditional name
1-(1,4-diazepan-1-yl)ethanone
Synonyms
1-Acetylhexahydro-1H-1,4-diazepine
N-Acetylhomopiperazine
N-Acetylhomopiperazine
1-Acetyl-1,4-diazepane
1-Acetylhomopiperazine
1-(1,4-Diazepan-1-yl)ethanone
1-acetyl-1,4-diazepane
1-乙酰基-1H-1,4-二氮杂庚烷
N-乙酰基高哌嗪
1-乙酰基高哌嗪
CAS Number
61903-11-5
MDL Number
MFCD00674492
Beilstein Number
606764
PubChem SID
24845148
162252060
PubChem CID
4186202

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.9381013  LogD (pH = 7.4) -2.3054047 
Log P -1.0589048  Molar Refractivity 39.8801 cm3
Polarizability 15.631624 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.077 expand Show data source
1.077 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.510 expand Show data source
n20/D 1.510 expand Show data source
Hydrophobicity(logP)
-1.073 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H14N2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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