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3-BTMD

CAT: 0931-T89096-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T89096-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2115701-43-2
Target
Others
Related Pathways
Others
Bioactivity
3-BTMD is a specific catalytic substrate of the COMT enzyme, derived from 3-BTD (Ex=390 nm, Em=510 nm) .
Smiles
O=C1OC=2C(=CC=C(O)C2OC)C=C1C3=NC=4C=CC=CC4S3
Molecular Formula
C17H11NO4S
Molecular Weight
325.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-methoxychromen-2-one
CAS Number2115701-43-2
PubChem CID172419313
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methoxychromen-2-one
Molecular FormulaC17H11NO4S
Molecular Weight325.3
XLogP3.7
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity511
SMILES
COC1=C(C=CC2=C1OC(=O)C(=C2)C3=NC4=CC=CC=C4S3)O
InChI
InChI=1S/C17H11NO4S/c1-21-15-12(19)7-6-9-8-10(17(20)22-14(9)15)16-18-11-4-2-3-5-13(11)23-16/h2-8,19H,1H3
InChIKey
AXTQROOHZYREOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-methoxychromen-2-one
CAS: 2115701-43-2
CID: 172419313
Formula: C17H11NO4S
MW: 325.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.3
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass325.04087901
Monoisotopic Mass325.04087901
Topological Polar Surface Area96.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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