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2'-Amino-4',5'-dimethoxyacetophenone

CAT: 0127-OR927720-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR927720-01Size:5 g
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CAS Number
4101-30-8
MDL Number
MFCD00016646
Purity
98%
Smiles
COc1cc(N)c(cc1OC)C(=O)C

Chemical Information

Ethanone, 1-(2-amino-4,5-dimethoxyphenyl)-
CAS Number4101-30-8
PubChem CID602085
IUPAC Name1-(2-amino-4,5-dimethoxyphenyl)ethanone
Molecular FormulaC10H13NO3
Molecular Weight195.21
XLogP1.4
Topological Polar Surface Area61.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity208
SMILES
CC(=O)C1=CC(=C(C=C1N)OC)OC
InChI
InChI=1S/C10H13NO3/c1-6(12)7-4-9(13-2)10(14-3)5-8(7)11/h4-5H,11H2,1-3H3
InChIKey
KGKWXEGYKGTMAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethanone, 1-(2-amino-4,5-dimethoxyphenyl)-
CAS: 4101-30-8
CID: 602085
Formula: C10H13NO3
MW: 195.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.21
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass195.08954328
Monoisotopic Mass195.08954328
Topological Polar Surface Area61.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity208
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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