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BET-IN-2 10mg

CAT: 0628-A20162-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A20162-10Size:10 mg
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CAS Number
2104688-91-5

Chemical Information

Bet-IN-2
CAS Number2104688-91-5
PubChem CID137628634
IUPAC Name(3R)-4-cyclopropyl-6-[[(1S)-1-(2,4-dimethylphenyl)ethyl]amino]-1,3-dimethyl-3H-quinoxalin-2-one
Molecular FormulaC23H29N3O
Molecular Weight363.5
XLogP4.8
Topological Polar Surface Area35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity548
SMILES
C[C@@H]1C(=O)N(C2=C(N1C3CC3)C=C(C=C2)N[C@@H](C)C4=C(C=C(C=C4)C)C)C
InChI
InChI=1S/C23H29N3O/c1-14-6-10-20(15(2)12-14)16(3)24-18-7-11-21-22(13-18)26(19-8-9-19)17(4)23(27)25(21)5/h6-7,10-13,16-17,19,24H,8-9H2,1-5H3/t16-,17+/m0/s1
InChIKey
SVQCMDHUVKEZPE-DLBZAZTESA-N
Chemical Structure
2D Structure
2D structure of Bet-IN-2
CAS: 2104688-91-5
CID: 137628634
Formula: C23H29N3O
MW: 363.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass363.231062557
Monoisotopic Mass363.231062557
Topological Polar Surface Area35.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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