 Home > Encyclopedia > A 967079

A 967079

A 967079 structure

CAS No:
1170613-55-4
Formula:
C12H14FNO
Chemical Name:
A 967079
Synonyms:
A 967079;A-967079;A967079;UNII-S15N98QQ2K;(1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime;S15N98QQ2K;1-Penten-3-one, 1-(4-fluorophenyl)-2-methyl-, oxime, (1E,3E)-;(1e,3e)-1-(4-fluorophenyl)-2-methylpent-1-en-3-one oxime;C12H14FNO
Categories:
Organic Chemistry > Amides

Description

A-967079 is a selective TRPA1 receptor antagonist with IC50s of 67 nM and 289 nM at human and rat TRPA1 receptors, respectively, and has good penetration into the CNS.

A 967079 Basic Attributes

Molecular Weight：

207.2440632

Exact Mass：

207.105942

UNII：

S15N98QQ2K

HScode：

2928000090

Characteristics

PSA：

32.59000

XLogP3：

3.73

Appearance：

white to tan

Density：

1.03±0.1 g/cm3 (20 ºC 760 Torr)

Boiling Point：

324.4±34.0 °C(Predicted)

Flash Point：

150.0±25.7 °C

Refractive Index：

1.498

Water Solubility：

DMSO: ≥12mg/mL

Storage Conditions：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

Drug Information

MeSH Entry Terms：

A 967079

A 967079 Use and Manufacturing

(1E,3E)- 1-(4-Fluorophenyl)-2-methyl-1-penten-3-one Oxime is a transient receptor potential ankyrin 1 (TRPA1) antagonist and has been investigated as potential analgesic drug for the treatment of chronic pain.

Computed Properties

Molecular Weight:207.24
XLogP3:3.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:207.105942232
Monoisotopic Mass:207.105942232
Topological Polar Surface Area:32.6
Heavy Atom Count:15
Complexity:252
Defined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes