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113918-51-7 molecular structure
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1,10-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine hydrobromide

ChemBase ID: 229556
Molecular Formular: C13H12BrN3
Molecular Mass: 290.15848
Monoisotopic Mass: 289.0214594
SMILES and InChIs

SMILES:
N1=c2n(Cc3c(C1=N)cccc3)cccc2.Br
Canonical SMILES:
N=C1N=c2ccccn2Cc2c1cccc2.Br
InChI:
InChI=1S/C13H11N3.BrH/c14-13-11-6-2-1-5-10(11)9-16-8-4-3-7-12(16)15-13;/h1-8,14H,9H2;1H
InChIKey:
HTADTGFUSVIDAU-UHFFFAOYSA-N

Cite this record

CBID:229556 http://www.chembase.cn/molecule-229556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,10-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine hydrobromide
IUPAC Traditional name
1,10-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine hydrobromide
Synonyms
pyrido[1,2-b][2,4]benzodiazepin-6(11H)-imine hydrobromide
CAS Number
113918-51-7
MDL Number
MFCD08448138
PubChem SID
164285466
PubChem CID
13842189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02309 external link Add to cart Please log in.
Data Source Data ID
PubChem 13842189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.027069042  LogD (pH = 7.4) 1.3156801 
Log P 1.4813677  Molar Refractivity 76.6601 cm3
Polarizability 23.857786 Å3 Polar Surface Area 39.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source
Salt Data
HBr expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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