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4-Pivaloyloxy Toremifene

CAT: 0572-TRC-P550775-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P550775-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
177748-20-8
Synonyms
2,2-Dimethyl-propanoic Acid 4-[(1E)-4-Chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl Ester
Hazard Statement
Causes skin irritation.
Smiles
ClCC/C(C1=CC=CC=C1)=C(C2=CC=C(C=C2)OCCN(C)C)\C3=CC=C(C=C3)OC(C(C)(C)C)=O
Molecular Formula
C31H36ClNO3
Molecular Weight
506.08
InChI
InChI=1S/C31H36ClNO3/c1-31(2,3)30(34)36-27-17-13-25(14-18-27)29(28(19-20-32)23-9-7-6-8-10-23)24-11-15-26(16-12-24)35-22-21-33(4)5/h6-18H,19-22H2,1-5H3/b29-28+
Additionnal Information
IUPAC name: (E)-4-(4-chloro-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenyl pivalate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Pivaloyloxy Toremifene
CAS Number177748-20-8
PubChem CID10720341
IUPAC Name[4-[(E)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
Molecular FormulaC31H36ClNO3
Molecular Weight506.1
XLogP8.3
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity691
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)/C(=C(\CCCl)/C2=CC=CC=C2)/C3=CC=C(C=C3)OCCN(C)C
InChI
InChI=1S/C31H36ClNO3/c1-31(2,3)30(34)36-27-17-13-25(14-18-27)29(28(19-20-32)23-9-7-6-8-10-23)24-11-15-26(16-12-24)35-22-21-33(4)5/h6-18H,19-22H2,1-5H3/b29-28+
InChIKey
QKWCTPTUWXTFRE-ZQHSETAFSA-N
Chemical Structure
2D Structure
2D structure of 4-Pivaloyloxy Toremifene
CAS: 177748-20-8
CID: 10720341
Formula: C31H36ClNO3
MW: 506.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.1
XLogP38.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass505.2383717
Monoisotopic Mass505.2383717
Topological Polar Surface Area38.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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