NO 711

CAT: 0127-BUP20090-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20090-02Size:10 mg

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

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CAS Number

159094-94-7

Synonyms

NO711 , NNC-711 free acid

Purity

=98%

Smiles

C(N1C(C(O)=O)=C(C(F)(F)F)N=C1CCC)C2=CC=C(C=C2)C3=C(C=CC=C3)C=4NN=NN4

Chemical Information

NO 711

1-[2-[(diphenylmethylene)amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is a diarylmethane.

CAS Number	159094-94-7
PubChem CID	4515
IUPAC Name	1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
Molecular Formula	C21H22N2O3
Molecular Weight	350.4
XLogP	1.5
Topological Polar Surface Area	62.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	497

SMILES

C1CN(CC(=C1)C(=O)O)CCON=C(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)

InChIKey

NGNALWDRPKNJGR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 159094-94-7

CID: 4515

Formula: C21H22N2O3

MW: 350.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	350.4
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	350.16304257
Monoisotopic Mass	350.16304257
Topological Polar Surface Area	62.1 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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