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302-79-4

302-79-4 structural image
Product Name: Retinoic acid
Formula: C20H28O2
Synonyms: Tretinoin;Retinoic acid;ATRA;Vitamin A acid;Tretinoin, ATRA, Vitamin A Acid
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 181 °C
Solubility <0.1 g/100 mL
LogP 6.3
Collision Cross Section 203.42 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Exclamation Mark
Irritant
GHS07

Health Hazard
GHS08

Environment
GHS09
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H410:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes P202:Do not handle until all safety precautions have been read and understood.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P273:Avoid release to the environment.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P308+P313:IF exposed or concerned: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 300.4 g/mol
XLogP3 6.3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 5
Exact Mass 300.208930132 g/mol
Monoisotopic Mass 300.208930132 g/mol
Topological Polar Surface Area 37.3 Ų
Heavy Atom Count 22
Formal Charge 0
Complexity 567
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 4
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

All-trans-retinoic acid is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a retinoic acid and a vitamin A. It is a conjugate acid of an all-trans-retinoate.

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