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Isotretinoin

CAT: 0862-GP6510-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:0862-GP6510-1gSize:1 g
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CAS Number
4759-48-2
EC Number
225-296-0
MDL Number
MFCD00079542
HS Code
29362100
Purity
97.50%
Molecular Formula
C20H28O2
Molecular Weight
300.44
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Isotretinoin

Isotretinoin can cause developmental toxicity according to an independent committee of scientific and health experts.

CAS Number4759-48-2
PubChem CID5282379
IUPAC Name(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Molecular FormulaC20H28O2
Molecular Weight300.4
XLogP6.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity567
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C
InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
InChIKey
SHGAZHPCJJPHSC-XFYACQKRSA-N
Chemical Structure
2D Structure
2D structure of Isotretinoin
CAS: 4759-48-2
CID: 5282379
Formula: C20H28O2
MW: 300.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass300.208930132
Monoisotopic Mass300.208930132
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS384119-01Isotretinoin
CS-O-06687Isotretinoin-d5
A10485-500Isotretinoin 500mg
A10485-250Isotretinoin 250mg
A10485-200Isotretinoin 200mg
CS-EK-00854Isotretinoin 13C3
A10485-2000Isotretinoin 2000mg
HY-15127R-01Isotretinoin (Standard)
A10485-1000Isotretinoin 1000mg
A10485-100Isotretinoin 100mg

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