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7-Methoxy-4-methylcoumarin

CAT: 0607-C6681-200Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0607-C6681-200Size:200 mg
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CAS Number
2555-28-4
Product Name Alternative
7-methoxy-4-methyl-2H-chromen-2-one
Sequence
7-Methoxy-4-methylcoumarin
Field of Research
Anti-infection Bacterial
Purity
0.9979
Solubility
≥18.1 mg/mL in DMSO; ≥1.81 mg/mL in EtOH with ultrasonic; insoluble in H2O
Smiles
O=C1C=C(C)C2=CC=C(OC)C=C2O1
Molecular Formula
C11H10O3
Molecular Weight
190.2
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

7-Methoxy-4-methylcoumarin

7-methoxy-4-methyl-1-benzopyran-2-one is a member of coumarins.

CAS Number2555-28-4
PubChem CID390807
IUPAC Name7-methoxy-4-methylchromen-2-one
Molecular FormulaC11H10O3
Molecular Weight190.19
XLogP2.2
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity270
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC
InChI
InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3
InChIKey
UDFPKNSWSYBIHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Methoxy-4-methylcoumarin
CAS: 2555-28-4
CID: 390807
Formula: C11H10O3
MW: 190.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight190.19
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass190.062994177
Monoisotopic Mass190.062994177
Topological Polar Surface Area35.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity270
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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