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72775-80-5 molecular structure
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6-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 231613
Molecular Formular: C10H11N5O
Molecular Mass: 217.22724
Monoisotopic Mass: 217.09636
SMILES and InChIs

SMILES:
c1(nc(nc(n1)N)N)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1c1nc(N)nc(n1)N
InChI:
InChI=1S/C10H11N5O/c1-16-7-5-3-2-4-6(7)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)
InChIKey:
GKMGVJQSEMDNAT-UHFFFAOYSA-N

Cite this record

CBID:231613 http://www.chembase.cn/molecule-231613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
2'-methoxybenzoguanamine
Synonyms
6-(2-Methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
CAS Number
72775-80-5
MDL Number
MFCD00458225
PubChem SID
164287523
PubChem CID
667613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05486 external link Add to cart Please log in.
Data Source Data ID
PubChem 667613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.562012  H Acceptors
H Donor LogD (pH = 5.5) 1.4335802 
LogD (pH = 7.4) 1.6452094  Log P 1.6487162 
Molar Refractivity 73.6887 cm3 Polarizability 22.726803 Å3
Polar Surface Area 99.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.533 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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