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86691-41-0 molecular structure
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3-[1-(1,3-benzothiazol-2-yl)hydrazin-1-yl]propanenitrile

ChemBase ID: 43290
Molecular Formular: C10H10N4S
Molecular Mass: 218.2782
Monoisotopic Mass: 218.06261734
SMILES and InChIs

SMILES:
c1ccc2c(c1)sc(n2)N(CCC#N)N
Canonical SMILES:
N#CCCN(c1nc2c(s1)cccc2)N
InChI:
InChI=1S/C10H10N4S/c11-6-3-7-14(12)10-13-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,7,12H2
InChIKey:
CSGRBQHJJOBWPO-UHFFFAOYSA-N

Cite this record

CBID:43290 http://www.chembase.cn/molecule-43290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(1,3-benzothiazol-2-yl)hydrazin-1-yl]propanenitrile
IUPAC Traditional name
3-[1-(1,3-benzothiazol-2-yl)hydrazin-1-yl]propanenitrile
Synonyms
3-[1-(1,3-benzothiazol-2-yl)hydrazino]propanenitrile
3-[1-(1,3-Benzothiazol-2-yl)hydrazino]-propanenitrile
CAS Number
86691-41-0
MDL Number
MFCD00099326
PubChem SID
162048053
PubChem CID
2865067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2865067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0089748  LogD (pH = 7.4) 2.0092223 
Log P 2.0092254  Molar Refractivity 69.8773 cm3
Polarizability 23.544083 Å3 Polar Surface Area 65.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 - 122 °C expand Show data source
120-122°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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