Dehydro Carisoprodol

CAT: 1596-AR-C04081-01Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C04081-01Size:250 Units

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CAS Number

2726380-15-8

Synonyms

2- ((carbamoyloxy) methyl) -2-methylpent-4-en-1-yl isopropylcarbamate; N-Isopropyl-2-methyl-2-propenyl-1,3-propanedioldicarbamate.

Molecular Formula

C12H22N2O4

Molecular Weight

258.31

API Name

Carisoprodol

Chemical Information

Dehydro Carisoprodol

CAS Number	2726380-15-8
PubChem CID	171382192
IUPAC Name	[2-(carbamoyloxymethyl)-2-methylpent-4-enyl] N-propan-2-ylcarbamate
Molecular Formula	C12H22N2O4
Molecular Weight	258.31
XLogP	1.8
Topological Polar Surface Area	90.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	18
Formal Charge	0
Complexity	304

SMILES

CC(C)NC(=O)OCC(C)(CC=C)COC(=O)N

InChI

InChI=1S/C12H22N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h5,9H,1,6-8H2,2-4H3,(H2,13,15)(H,14,16)

InChIKey

XOFKVJLNJCBDRT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2726380-15-8

CID: 171382192

Formula: C12H22N2O4

MW: 258.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	258.31
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	258.15795719
Monoisotopic Mass	258.15795719
Topological Polar Surface Area	90.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	304
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-E08359-01	Carisoprodol
AR-C01477-01	Carisoprodol-d3
AR-C06309-01	Carisoprodol-D7
AR-C01479-01	Carisoprodol-d7
AR-C06306-01	Carisoprodol Impurity 2
AR-C06307-01	Carisoprodol Impurity 4
AR-C06308-01	N-Nitroso Carisoprodol
AR-C01483-01	Carisoprodol Isopropyl Impurity
AR-C01481-01	Carisoprodol EP Impurity B
AR-C01482-01	Carisoprodol EP Impurity C