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60563-36-2 molecular structure
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5,6-dichloro-1-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 153680
Molecular Formular: C9H8Cl2N2O
Molecular Mass: 231.07862
Monoisotopic Mass: 230.00136825
SMILES and InChIs

SMILES:
CCn1c2cc(c(cc2[nH]c1=O)Cl)Cl
Canonical SMILES:
CCn1c(=O)[nH]c2c1cc(Cl)c(c2)Cl
InChI:
InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)
InChIKey:
LKHRMULASXZCLG-UHFFFAOYSA-N

Cite this record

CBID:153680 http://www.chembase.cn/molecule-153680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dichloro-1-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5,6-dichloro-1-ethyl-3H-1,3-benzodiazol-2-one
Synonyms
5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazole-2-one
DCEBIO
CAS Number
60563-36-2
MDL Number
MFCD04040030
PubChem SID
162247819
24278396
PubChem CID
656765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D9190 external link Add to cart Please log in.
Data Source Data ID
PubChem 656765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.78326  H Acceptors
H Donor LogD (pH = 5.5) 2.755306 
LogD (pH = 7.4) 2.7553043  Log P 2.755306 
Molar Refractivity 57.4689 cm3 Polarizability 21.302044 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
Apperance
white to off-white solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C9H8N2OCl2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D9190 external link
Biochem/physiol Actions
DCEBIO facilitates Cl- secretion in the epithelia by activating K+ and Cl- currents.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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