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38772-18-8 molecular structure
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5,7-dimethyl-2,3-dihydro-1H-1$l^{5},4-diazepin-1-ylium-1-yl perchlorate

ChemBase ID: 107256
Molecular Formular: C7H11ClN2O4
Molecular Mass: 222.62624
Monoisotopic Mass: 222.04073452
SMILES and InChIs

SMILES:
[O-][Cl](=O)(=O)=O.CC1=CC(=NCC[N+]1)C
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CC1=NCC[N+]C(=C1)C
InChI:
InChI=1S/C7H12N2.ClHO4/c1-6-5-7(2)9-4-3-8-6;2-1(3,4)5/h5,8H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
BQGBZGRQYKRVQS-UHFFFAOYSA-M

Cite this record

CBID:107256 http://www.chembase.cn/molecule-107256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dimethyl-2,3-dihydro-1H-1$l^{5},4-diazepin-1-ylium-1-yl perchlorate
IUPAC Traditional name
5,7-dimethyl-2,3-dihydro-1H-1$l^{5},4-diazepin-1-ylium-1-yl perchlorate ion
Synonyms
2,7-DIMETHYL-3,6-DIAZACYCLO-HEPTA-1,6-DIENE PERCHLORATE
CAS Number
38772-18-8
PubChem SID
162093688
PubChem CID
44135543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05203074 external link Add to cart Please log in.
Data Source Data ID
PubChem 44135543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.67909735  LogD (pH = 7.4) 0.42746598 
Log P 0.49856862  Molar Refractivity 40.0562 cm3
Polarizability 14.517888 Å3 Polar Surface Area 25.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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