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MLN9708

CAT: 0127-BUP13453-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13453-03Size:25 mg
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CAS Number
1201902-80-8
Synonyms
Ixazomib Citrate
Purity
=95%
Smiles
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(O)=O)(O1)C(O)=O

Chemical Information

Mln9708
CAS Number1201902-80-8
PubChem CID49867936
IUPAC Name4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
Molecular FormulaC20H23BCl2N2O9
Molecular Weight517.1
Topological Polar Surface Area168
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity815
SMILES
B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1
InChIKey
YTXSYWAKVMZICI-PVCZSOGJSA-N
Chemical Structure
2D Structure
2D structure of Mln9708
CAS: 1201902-80-8
CID: 49867936
Formula: C20H23BCl2N2O9
MW: 517.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass516.0873659
Monoisotopic Mass516.0873659
Topological Polar Surface Area168 Ų
Heavy Atom Count34
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS385165-01MLN9708
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