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573950-75-1 molecular structure
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6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 60844
Molecular Formular: C11H12ClN5
Molecular Mass: 249.69948
Monoisotopic Mass: 249.07812309
SMILES and InChIs

SMILES:
c1(nc(nc(n1)CCl)N)Nc1cc(ccc1)C
Canonical SMILES:
ClCc1nc(nc(n1)N)Nc1cccc(c1)C
InChI:
InChI=1S/C11H12ClN5/c1-7-3-2-4-8(5-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKey:
RRFIGUHVIZZXQT-UHFFFAOYSA-N

Cite this record

CBID:60844 http://www.chembase.cn/molecule-60844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
Synonyms
6-(Chloromethyl)-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CAS Number
573950-75-1
MDL Number
MFCD03941316
PubChem SID
162026585
PubChem CID
936364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 936364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.808072  H Acceptors
H Donor LogD (pH = 5.5) 3.1534975 
LogD (pH = 7.4) 3.1585197  Log P 3.1585858 
Molar Refractivity 70.019 cm3 Polarizability 24.971777 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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