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879615-84-6 molecular structure
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4-(2,3-dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine

ChemBase ID: 60862
Molecular Formular: C11H11N5
Molecular Mass: 213.23854
Monoisotopic Mass: 213.10144538
SMILES and InChIs

SMILES:
c1(N2c3c(CC2)cccc3)nc(ncn1)N
Canonical SMILES:
Nc1ncnc(n1)N1CCc2c1cccc2
InChI:
InChI=1S/C11H11N5/c12-10-13-7-14-11(15-10)16-6-5-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H2,12,13,14,15)
InChIKey:
AVAFAFDOURGYKI-UHFFFAOYSA-N

Cite this record

CBID:60862 http://www.chembase.cn/molecule-60862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,3-dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine
IUPAC Traditional name
4-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-amine
Synonyms
4-(2,3-Dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine
CAS Number
879615-84-6
MDL Number
MFCD07157551
PubChem SID
162026603
PubChem CID
6457424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6457424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.744712  H Acceptors
H Donor LogD (pH = 5.5) 2.0794072 
LogD (pH = 7.4) 2.087761  Log P 2.0878685 
Molar Refractivity 63.8065 cm3 Polarizability 22.396646 Å3
Polar Surface Area 67.93 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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