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303798-10-9 molecular structure
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12-hydrazinyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

ChemBase ID: 230471
Molecular Formular: C9H10N4S
Molecular Mass: 206.2675
Monoisotopic Mass: 206.06261734
SMILES and InChIs

SMILES:
c12c(c3c(s1)CCC3)c(ncn2)NN
Canonical SMILES:
NNc1ncnc2c1c1CCCc1s2
InChI:
InChI=1S/C9H10N4S/c10-13-8-7-5-2-1-3-6(5)14-9(7)12-4-11-8/h4H,1-3,10H2,(H,11,12,13)
InChIKey:
VZXTYNJVVIGIIQ-UHFFFAOYSA-N

Cite this record

CBID:230471 http://www.chembase.cn/molecule-230471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-hydrazinyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
IUPAC Traditional name
12-hydrazinyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
Synonyms
4-hydrazino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-yl)-hydrazine
CAS Number
303798-10-9
MDL Number
MFCD00572403
PubChem SID
164286381
PubChem CID
722717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 722717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.566744  H Acceptors
H Donor LogD (pH = 5.5) 2.4012299 
LogD (pH = 7.4) 2.4192135  Log P 2.4194474 
Molar Refractivity 58.8545 cm3 Polarizability 21.25725 Å3
Polar Surface Area 63.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.354 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

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