YZ9

CAT: 0127-BUP16510-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP16510-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

6093-71-6

Purity

=98%

Smiles

CCOC(=O)c1cc2ccc(O)cc2oc1=O

Chemical Information

3-Carbethoxyumbeliferone

CAS Number	6093-71-6
PubChem CID	5289613
IUPAC Name	ethyl 7-hydroxy-2-oxochromene-3-carboxylate
Molecular Formula	C12H10O5
Molecular Weight	234.20
XLogP	2
Topological Polar Surface Area	72.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	360

SMILES

CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O

InChI

InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

InChIKey

IETDBZQIWIJQJG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6093-71-6

CID: 5289613

Formula: C12H10O5

MW: 234.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.20
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	234.05282342
Monoisotopic Mass	234.05282342
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	360
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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