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73384-60-8 molecular structure
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2-(4-methanesulfinyl-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine

ChemBase ID: 130685
Molecular Formular: C14H13N3O2S
Molecular Mass: 287.33692
Monoisotopic Mass: 287.07284767
SMILES and InChIs

SMILES:
COc1cc(ccc1c1[nH]c2cccnc2n1)S(=O)C
Canonical SMILES:
COc1cc(ccc1c1nc2c([nH]1)cccn2)S(=O)C
InChI:
InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)
InChIKey:
XMFCOYRWYYXZMY-UHFFFAOYSA-N

Cite this record

CBID:130685 http://www.chembase.cn/molecule-130685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methanesulfinyl-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine
IUPAC Traditional name
sulmazole
Synonyms
Sulmazole
2-(2-甲氧基-4-[甲基亚磺酰基]苯基)-1H-咪唑并(4,5-b)吡啶
磺甲唑
CAS Number
73384-60-8
EC Number
277-406-1
MDL Number
MFCD00214085
PubChem SID
162224963
24899436
PubChem CID
5353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S0405 external link Add to cart Please log in.
Data Source Data ID
PubChem 5353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.55105  H Acceptors
H Donor LogD (pH = 5.5) 0.9668473 
LogD (pH = 7.4) 0.96466315  Log P 0.96734977 
Molar Refractivity 90.3108 cm3 Polarizability 31.318365 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
NJ5749500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 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
H302-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, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
rat ... Pde3a(50678) expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Impurities
≤5% ethanol expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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