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Exiproben sodium salt

CAT: 0931-T31737Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T31737Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3478-44-2
Target
Others
Related Pathways
Others
Bioactivity
Exiproben sodium salt is a biochemical.
Smiles
[Na].CCCCCCOCC(O)COc1ccccc1C(O)=O
Molecular Formula
C16H23NaO5
Molecular Weight
318.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Exiproben sodium
CAS Number3478-44-2
PubChem CID23691022
IUPAC Namesodium 2-(3-hexoxy-2-hydroxypropoxy)benzoate
Molecular FormulaC16H23NaO5
Molecular Weight318.34
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count22
Formal Charge0
Complexity288
SMILES
CCCCCCOCC(COC1=CC=CC=C1C(=O)[O-])O.[Na+]
InChI
InChI=1S/C16H24O5.Na/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19;/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19);/q;+1/p-1
InChIKey
AHUAWUAHWZIPJC-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Exiproben sodium
CAS: 3478-44-2
CID: 23691022
Formula: C16H23NaO5
MW: 318.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass318.14431811
Monoisotopic Mass318.14431811
Topological Polar Surface Area78.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity288
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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