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6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
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ChemBase ID:
72822
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Molecular Formular:
C9H7Cl2N5
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Molecular Mass:
256.09138
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Monoisotopic Mass:
255.00785061
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SMILES and InChIs
SMILES:
c1cc(c(cc1Cl)c1nc(nc(n1)N)N)Cl
Canonical SMILES:
Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl
InChI:
InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
InChIKey:
ATCGGEJZONJOCL-UHFFFAOYSA-N
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Cite this record
CBID:72822 http://www.chembase.cn/molecule-72822.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
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IUPAC Traditional name
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2',5'-dichlorobenzoguanamine
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.573969
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.7542484
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LogD (pH = 7.4)
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2.9695897
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Log P
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2.9731767
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Molar Refractivity
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76.8351 cm3
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Polarizability
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24.022581 Å3
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Polar Surface Area
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90.71 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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Salt Data
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Free Base
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Show
data source
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DETAILS
DETAILS
Selleck Chemicals
Selleck Chemicals -
S1929
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Research Area: Cancer Biological Activity: Irsogladine is an anti-gastric ulcer agent that facilitates gap-junctional intercellular communication through M1 muscarininc acetylcholine receptor binding. It is a potent inhibitor of angiogenesis and protects MNNG-induced gastric carcinogenesis in rats. |
PATENTS
PATENTS
PubChem Patent
Google Patent