Vismodegib-D7

CAT: 1299-RM-V546002-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-V546002-01Size:10 mg

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CAS Number

2733145-73-6

Synonyms

2-chloro-N- (4-chloro-3- (pyridin-2-yl-d4) phenyl-2,5,6-d3) -4- (methylsulfonyl) benzamide

Molecular Formula

C19H7D7Cl2N2O3S

Molecular Weight

428.33

Target Alternative Name

Vismodegib

Product Name Synonym

2-chloro-N- (4-chloro-3- (pyridin-2-yl-d4) phenyl-2,5,6-d3) -4- (methylsulfonyl) benzamide

Chemical Information

Vismodegib-d7

CAS Number	2733145-73-6
PubChem CID	169447710
IUPAC Name	2-chloro-N-[4-chloro-2,3,6-trideuterio-5-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
Molecular Formula	C19H14Cl2N2O3S
Molecular Weight	428.3
XLogP	3.8
Topological Polar Surface Area	84.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	625

SMILES

[2H]C1=C(C(=NC(=C1[2H])C2=C(C(=C(C(=C2[2H])NC(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl)[2H])[2H])Cl)[2H])[2H]

InChI

InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)/i2D,3D,4D,5D,8D,9D,10D

InChIKey

BPQMGSKTAYIVFO-DHHYOMDSSA-N

Chemical Structure

2D Structure

CAS: 2733145-73-6

CID: 169447710

Formula: C19H14Cl2N2O3S

MW: 428.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	428.3
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	427.0541561
Monoisotopic Mass	427.0541561
Topological Polar Surface Area	84.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	625
Isotope Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-V546001-01	Vismodegib-D4
RM-V546005-01	Vismodegib Impurity 5
RM-V546004-01	Vismodegib Impurity 4
RM-V546006-01	Vismodegib Impurity 6
RM-V546003-01	Vismodegib Impurity 3
RM-P181528-01	Propranolol-D7 (Naphthalenyl-D7)
RM-P181527-01	Propranolol-D7 (N-Isopropyl-D7)
RM-C121208-01	Cholecalciferol-D7 (Vitamin D3-D7)
RM-R162206-01	Ropivacaine-D7
RM-A0306165-01	Aceclofenac-D7