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247118-06-5 molecular structure
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1-(pyridin-2-ylmethyl)-1,4-diazepane

ChemBase ID: 30607
Molecular Formular: C11H17N3
Molecular Mass: 191.27278
Monoisotopic Mass: 191.14224756
SMILES and InChIs

SMILES:
N1(Cc2ncccc2)CCCNCC1
Canonical SMILES:
N1CCCN(CC1)Cc1ccccn1
InChI:
InChI=1S/C11H17N3/c1-2-6-13-11(4-1)10-14-8-3-5-12-7-9-14/h1-2,4,6,12H,3,5,7-10H2
InChIKey:
ZXINKXGHIZTUQX-UHFFFAOYSA-N

Cite this record

CBID:30607 http://www.chembase.cn/molecule-30607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-2-ylmethyl)-1,4-diazepane
IUPAC Traditional name
1-(pyridin-2-ylmethyl)-1,4-diazepane
Synonyms
1-(pyridin-2-ylmethyl)-1,4-diazepane
1-Pyridin-2-ylmethyl-[1,4]diazepane
CAS Number
247118-06-5
MDL Number
MFCD06409207
PubChem SID
160993914
PubChem CID
2772403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2772403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4690351  LogD (pH = 7.4) -2.2284443 
Log P 0.30247343  Molar Refractivity 57.5424 cm3
Polarizability 22.81802 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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