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MFCD08235245 molecular structure
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5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carbonyl chloride

ChemBase ID: 90991
Molecular Formular: C9H11ClN2O
Molecular Mass: 198.64944
Monoisotopic Mass: 198.05599066
SMILES and InChIs

SMILES:
n1c2n(c(c1)C(=O)Cl)CCCCC2
Canonical SMILES:
ClC(=O)c1cnc2n1CCCCC2
InChI:
InChI=1S/C9H11ClN2O/c10-9(13)7-6-11-8-4-2-1-3-5-12(7)8/h6H,1-5H2
InChIKey:
ZYWRMULGNXBMRG-UHFFFAOYSA-N

Cite this record

CBID:90991 http://www.chembase.cn/molecule-90991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carbonyl chloride
IUPAC Traditional name
5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carbonyl chloride
Synonyms
6,7,8,9-Tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl chloride 95%
MDL Number
MFCD08235245
PubChem SID
162077695
PubChem CID
26967371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6392 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2784867  LogD (pH = 7.4) 1.4262319 
Log P 1.4285705  Molar Refractivity 51.4397 cm3
Polarizability 19.273045 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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