A-967079

CAT: 0127-BUP10470-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10470-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1170613-55-4

Purity

=98%

Smiles

CC\C(=N/O)\C(\C)=C\c1ccc(F)cc1

Chemical Information

A-967079

a TRPA1 channel antagonist; structure in first source

CAS Number	1170613-55-4
PubChem CID	42641861
IUPAC Name	(NE)-N-[(E)-1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
Molecular Formula	C12H14FNO
Molecular Weight	207.24
XLogP	3.2
Topological Polar Surface Area	32.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	252

SMILES

CC/C(=N\O)/C(=C/C1=CC=C(C=C1)F)/C

InChI

InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12+

InChIKey

HKROEBDHHKMNBZ-CHBKHGQFSA-N

Chemical Structure

2D Structure

CAS: 1170613-55-4

CID: 42641861

Formula: C12H14FNO

MW: 207.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
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 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	252
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
B7702-10	A 967079
GTR19167776-01	A-967079