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MPAC-Br

CAT: 0498-bs-75903C-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75903C-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
177093-58-2
Conjugation
Unconjugated
Purity
>98% (NMR)
Buffer
Solid
Solubility
Soluble in DMSO.
Smiles
CCN(CC)C1=CC=C2C=C(C(=O)OC2=C1)C1=CC=C(CBr)C=C1
Molecular Formula
C20H20BrNO2
Molecular Weight
386.28
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
Solid.

Chemical Information

3-(4-(Bromomethyl)phenyl)-7-(diethylamino)coumarin
CAS Number177093-58-2
PubChem CID10738888
IUPAC Name3-[4-(bromomethyl)phenyl]-7-(diethylamino)chromen-2-one
Molecular FormulaC20H20BrNO2
Molecular Weight386.3
XLogP5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity466
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)CBr
InChI
InChI=1S/C20H20BrNO2/c1-3-22(4-2)17-10-9-16-11-18(20(23)24-19(16)12-17)15-7-5-14(13-21)6-8-15/h5-12H,3-4,13H2,1-2H3
InChIKey
WTCCANMBFQWZMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-(Bromomethyl)phenyl)-7-(diethylamino)coumarin
CAS: 177093-58-2
CID: 10738888
Formula: C20H20BrNO2
MW: 386.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.3
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass385.06774
Monoisotopic Mass385.06774
Topological Polar Surface Area29.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity466
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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