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85951-65-1 molecular structure
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(2-{2-[(4-ethoxyphenyl)methyl]-5-isothiocyanato-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine

ChemBase ID: 140932
Molecular Formular: C23H28N4OS
Molecular Mass: 408.55962
Monoisotopic Mass: 408.19838254
SMILES and InChIs

SMILES:
CCN(CC)CCn1c2ccc(cc2nc1Cc1ccc(cc1)OCC)N=C=S
Canonical SMILES:
CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)N=C=S
InChI:
InChI=1S/C23H28N4OS/c1-4-26(5-2)13-14-27-22-12-9-19(24-17-29)16-21(22)25-23(27)15-18-7-10-20(11-8-18)28-6-3/h7-12,16H,4-6,13-15H2,1-3H3
InChIKey:
QIIKEXXYYPDZHL-UHFFFAOYSA-N

Cite this record

CBID:140932 http://www.chembase.cn/molecule-140932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{2-[(4-ethoxyphenyl)methyl]-5-isothiocyanato-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine
IUPAC Traditional name
(2-{2-[(4-ethoxyphenyl)methyl]-5-isothiocyanato-1,3-benzodiazol-1-yl}ethyl)diethylamine
Synonyms
Etonitazenyl isothiocyanate
1-[2-(N,N-Diethylamino)ethyl]-2-(4-ethoxybenzyl)benzimidazole-5-isothiocyanate
BIT
1-[2-(N,N-二乙氨基)乙基]-2-(4-乙氧苄基)苯并咪唑-5-异硫氰酸酯
CAS Number
85951-65-1
MDL Number
MFCD09971015
PubChem SID
162235169
PubChem CID
128795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 128795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8820744  LogD (pH = 7.4) 3.174066 
Log P 5.393807  Molar Refractivity 124.8188 cm3
Polarizability 48.614246 Å3 Polar Surface Area 42.65 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-66 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C23H28N4OS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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