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879624-53-0 molecular structure
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2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 312158
Molecular Formular: C10H10ClN5
Molecular Mass: 235.6729
Monoisotopic Mass: 235.06247303
SMILES and InChIs

SMILES:
n1c(ncnc1N)Nc1c(c(Cl)ccc1)C
Canonical SMILES:
Nc1ncnc(n1)Nc1cccc(c1C)Cl
InChI:
InChI=1S/C10H10ClN5/c1-6-7(11)3-2-4-8(6)15-10-14-5-13-9(12)16-10/h2-5H,1H3,(H3,12,13,14,15,16)
InChIKey:
XYWGUTRJUZSEQY-UHFFFAOYSA-N

Cite this record

CBID:312158 http://www.chembase.cn/molecule-312158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
Synonyms
N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
CAS Number
879624-53-0
MDL Number
MFCD07157548

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.898299  LogD (pH = 7.4) 2.941192 
Log P 2.9417698  Molar Refractivity 65.4462 cm3
Polarizability 23.1846 Å3 Polar Surface Area 76.72 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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