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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Others  /  Central Nervous System Agents  /  Pharmaceutical
URB754 structure
URB754 structure

URB754

Iupac Name:6-methyl-2-(4-methylanilino)-3,1-benzoxazin-4-one
CAS No.:86672-58-4
Molecular Weight:266.29
Introduction: URB754 is a potent, noncompetitive inhibitor of MGL, exhibiting an IC50 of 200 nM for the recombinant rat brain enzyme. It inhibits rat brain fatty acyl amide hydrolase (FAAH) less effectively with an IC50 of 32 and binds weakly to the rat CB1 r URB754Supplier View more+
1. Names and Identifiers
1.1 Name
URB754
1.2 Synonyms

4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]- 6-Methyl-2-(p-tolylaMino)-1H-benzo[d][1,3]oxazin-4(2H)-one 6-Methyl-2-(p-tolylamino)-4H-3,1-benzoxazin-4-one 6-Methyl-2-(p-tolylaMino)-4H-benzo[d][1,3]oxazin-4-one 6-Methyl-2-(p-tolylMino)-4H-benzo[d][1,3]oxazin-4-one 6-Methyl-2-[(4-methylphenyl)amino]-4H-3,1-benzoxazin-4-one 6-Methyl-2-[(4-methylphenyl)amino]-4H-3,1-benzoxazine-4-one URB 754 URB754 URB-754

1.3 CAS No.
86672-58-4
1.4 CID
848487
1.5 Molecular Formula
C16H14N2O2 (isomer)
1.6 Inchi
InChI=1S/C16H14N2O2/c1-10-3-6-12(7-4-10)17-16-18-14-8-5-11(2)9-13(14)15(19)20-16/h3-9H,1-2H3,(H,17,18)
1.7 InChkey
GFWNGVKCDGYFKG-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)C)C(=O)O2
1.9 Isomers Smiles
CC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)C)C(=O)O2
2. Properties
3.1 Density
1.23
3.1 Melting point
238-240°C
3.1 Boiling point
434°C at 760 mmHg
3.1 Refractive index
1.627
3.1 Flash Point
216.3°C
3.1 Precise Quality
266.10600
3.1 PSA
55.13000
3.1 logP
3.62140
3.1 Appearance
off-white solid
3.2 Chemical Properties
Off-White Solid
3.3 pKa
3.76±0.20(Predicted)
3.4 StorageTemp
-20°C
3. Use and Manufacturing
4.1 Usage
URB754 is a potent, noncompetitive inhibitor of MGL, exhibiting an IC50 of 200 nM for the recombinant rat brain enzyme. It inhibits rat brain fatty acyl amide hydrolase (FAAH) less effectively with an IC50 of 32 and binds weakly to the rat CB1 r URB754Supplier
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Synthesis Route
86672-58-4Total: 1 Synthesis Route
6. Precursor and Product
precursor:
13037-22-4
13037-22-4
7. Computational chemical data
  • Molecular Weight:266.29g/mol
  • Molecular Formula:C16H14N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.4
  • Exact Mass:266.105527694
  • Monoisotopic Mass:266.105527694
  • Complexity:399
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.7
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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URB754;6-Methyl-2-(p-tolylMino)-4H-benzo[d][1,3]oxazin-4-one
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4H-3,1-Benzoxazin-4-one,6-methyl-2-[(4-methylphenyl)amino]-
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