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306288-55-1 molecular structure
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13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

ChemBase ID: 61094
Molecular Formular: C15H12ClN5
Molecular Mass: 297.74228
Monoisotopic Mass: 297.07812309
SMILES and InChIs

SMILES:
n12c(NC(=NC1c1ccc(cc1)Cl)N)nc1c2cccc1
Canonical SMILES:
Clc1ccc(cc1)C1N=C(N)Nc2n1c1ccccc1n2
InChI:
InChI=1S/C15H12ClN5/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)
InChIKey:
FLPFDJSSMKHRMH-UHFFFAOYSA-N

Cite this record

CBID:61094 http://www.chembase.cn/molecule-61094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaen-11-amine
IUPAC Traditional name
13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaen-11-amine
Synonyms
4-(4-Chlorophenyl)-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine
4-(4-Chloro-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine
CAS Number
306288-55-1
MDL Number
MFCD04150041
PubChem SID
162026835
PubChem CID
5742567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5742567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1235392  LogD (pH = 7.4) 3.579693 
Log P 3.84797  Molar Refractivity 82.1401 cm3
Polarizability 32.03692 Å3 Polar Surface Area 68.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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