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Etravirine-13C3

CAT: 0572-TRC-E937002-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E937002-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189671-48-4
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
Cc1cc(cc(C)c1O[13c]2nc(Nc3ccc(cc3)C#N)n[13c](N)[13c]2Br)C#N
Molecular Formula
C1713C3H15BrN6O
Molecular Weight
438.25
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Etravirine-13C3
CAS Number1189671-48-4
PubChem CID71316697
IUPAC Name4-[6-amino-5-bromo-2-(4-cyanoanilino)(4,5,6-13C3)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Molecular FormulaC20H15BrN6O
Molecular Weight438.3
XLogP4.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity609
SMILES
CC1=CC(=CC(=C1O[13C]2=NC(=N[13C](=[13C]2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/i16+1,18+1,19+1
InChIKey
PYGWGZALEOIKDF-WTZVUXPESA-N
Chemical Structure
2D Structure
2D structure of Etravirine-13C3
CAS: 1189671-48-4
CID: 71316697
Formula: C20H15BrN6O
MW: 438.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.3
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass437.05914
Monoisotopic Mass437.05914
Topological Polar Surface Area121 Ų
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count3
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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