Isotretinoin Impurity 2

CAT: 1596-AR-T05824-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T05824-01Size:10 Units

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CAS Number

51318-62-8

Synonyms

(E) -Ethyl 4-Bromo-3-methyl-2-butenoate

Molecular Formula

C7H11BrO2

Molecular Weight

207.07

API Name

Tretinoin

Chemical Information

ethyl (2E)-4-bromo-3-methylbut-2-enoate

CAS Number	51318-62-8
PubChem CID	11095793
IUPAC Name	ethyl (E)-4-bromo-3-methylbut-2-enoate
Molecular Formula	C7H11BrO2
Molecular Weight	207.06
XLogP	2.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	10
Formal Charge	0
Complexity	141

SMILES

CCOC(=O)/C=C(\C)/CBr

InChI

InChI=1S/C7H11BrO2/c1-3-10-7(9)4-6(2)5-8/h4H,3,5H2,1-2H3/b6-4+

InChIKey

JIPWHZOYUGYXFA-GQCTYLIASA-N

Chemical Structure

2D Structure

CAS: 51318-62-8

CID: 11095793

Formula: C7H11BrO2

MW: 207.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	207.06
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	205.99424
Monoisotopic Mass	205.99424
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-T05823-01	Isotretinoin Impurity 1
AR-T05825-01	Isotretinoin Impurity 3
AR-T02888-01	Isotretinoin EP Impurity I
AR-T02870-01	Isotretinoin EP Impurity H
AR-T02887-01	Isotretinoin EP Impurity F
AR-T02891-01	Isotretinoin
AR-T02873-01	Tretinoin EP Impurity D (Isotretinoin EP Impurity D)
AR-T02890-01	Isotretinoin Glucuronide
AR-T02889-01	Isotretinoin-d5
AR-T02885-01	Tretinoin EP Impurity C (Isotretinoin EP Impurity C) (90% Purity)