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ADAMTS-5-IN-3

CAT: 0607-BA7133-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7133-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2688733-96-0
Form
A solid
Molecular Formula
C20H23Cl2N3O3
Molecular Weight
424.32
Shipping Conditions
Blue ice
Storage Conditions
4°C, desiccated and protect from light.

Chemical Information

Adamts-5-IN-3
CAS Number2688733-96-0
PubChem CID163196430
IUPAC Name(5S)-5-cyclopropyl-5-[3-[(5R)-7,8-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]imidazolidine-2,4-dione
Molecular FormulaC20H23Cl2N3O3
Molecular Weight424.3
XLogP2.9
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity671
SMILES
C[C@H]1CN(CCC2=CC(=C(C=C12)Cl)Cl)C(=O)CC[C@@]3(C(=O)NC(=O)N3)C4CC4
InChI
InChI=1S/C20H23Cl2N3O3/c1-11-10-25(7-5-12-8-15(21)16(22)9-14(11)12)17(26)4-6-20(13-2-3-13)18(27)23-19(28)24-20/h8-9,11,13H,2-7,10H2,1H3,(H2,23,24,27,28)/t11-,20-/m0/s1
InChIKey
LBFZDWQGADLLKS-YBTHPKLGSA-N
Chemical Structure
2D Structure
2D structure of Adamts-5-IN-3
CAS: 2688733-96-0
CID: 163196430
Formula: C20H23Cl2N3O3
MW: 424.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.3
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass423.1116470
Monoisotopic Mass423.1116470
Topological Polar Surface Area78.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity671
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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