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BI-4916

CAT: 0013-GTR19203934-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203934-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BI-4916
CAS Number
2244451-48-5
Product Name Alternative
BI4916, BI-4916, BI 4916, PHGDH
Field of Research
Metabolism Research
Purity
98.55% (May vary between batches)
Solubility
10% DMSO+90% Corn Oil:3.3 mg/mL (6.26 mM) ; DMSO:100 mg/mL (189.6 mM)
Smiles
CCOC (=O) CS (=O) (=O) c1ccc (cc1) [C@@H] (CO) NC (=O) c1cc2c (Cl) c (Cl) c (C) cc2n1C
Molecular Formula
C23H24Cl2N2O6S
Molecular Weight
527.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CAS Number2244451-48-5
PubChem CID138911337
IUPAC Nameethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
Molecular FormulaC23H24Cl2N2O6S
Molecular Weight527.4
XLogP3.6
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity830
SMILES
CCOC(=O)CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CO)NC(=O)C2=CC3=C(N2C)C=C(C(=C3Cl)Cl)C
InChI
InChI=1S/C23H24Cl2N2O6S/c1-4-33-20(29)12-34(31,32)15-7-5-14(6-8-15)17(11-28)26-23(30)19-10-16-18(27(19)3)9-13(2)21(24)22(16)25/h5-10,17,28H,4,11-12H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKey
HCDAVCLCBXIYPW-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CAS: 2244451-48-5
CID: 138911337
Formula: C23H24Cl2N2O6S
MW: 527.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass526.0732131
Monoisotopic Mass526.0732131
Topological Polar Surface Area123 Ų
Heavy Atom Count34
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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