Bromisoval Impurity 2

CAT: 1596-AR-B07885-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-B07885-05Size:150

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CAS Number

2274-08-0

Molecular Formula

C6H12N2O2

Molecular Weight

144.17

API Name

Bromisoval

Chemical Information

(3-Methylbutyryl)urea

(alpha-bromoiso-valeryl) urea, a sedative or hypnotic, is metabolized to (3-methylbutyryl) urea by reductive debromination

CAS Number	2274-08-0
PubChem CID	568317
IUPAC Name	N-carbamoyl-3-methylbutanamide
Molecular Formula	C6H12N2O2
Molecular Weight	144.17
XLogP	0.5
Topological Polar Surface Area	72.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	143

SMILES

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

InChI

InChI=1S/C6H12N2O2/c1-4(2)3-5(9)8-6(7)10/h4H,3H2,1-2H3,(H3,7,8,9,10)

InChIKey

KBJPBSNKRUDROY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2274-08-0

CID: 568317

Formula: C6H12N2O2

MW: 144.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.17
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	144.089877630
Monoisotopic Mass	144.089877630
Topological Polar Surface Area	72.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	143
Isotope Atom Count	0
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
AR-B07884-01	Bromisoval Impurity 1
AR-B07886-01	Bromisoval Impurity 3
AR-B07887-01	Bromisoval Impurity 4 (Mixture of Diastereomers)
AR-B07883-01	Bromisoval
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AR-D02359-01	Doxofylline Impurity 2 (Theophylline Impurity 2)
AR-L02048-01	Loxoprofen Impurity 2 (Dimer Impurity)
AR-O01522-01	Oseltamivir Impurity B (2-Azido Impurity)
AR-L07281-01	Limonene Impurity 2
AR-L01372-01	Lesinurad Impurity 2