IDO-IN-12

CAT: 0607-BA7836-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

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CAT#:0607-BA7836-5.1Size:1 mL (10 mM in DMSO)

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

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CAS Number

1888341-29-4

Form

A solid

Molecular Formula

C13H11BrFN5O3S

Molecular Weight

416.23

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Ido-IN-12

CAS Number	1888341-29-4
PubChem CID	118973753
IUPAC Name	4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
Molecular Formula	C13H11BrFN5O3S
Molecular Weight	416.23
XLogP	3.1
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	24
Formal Charge	0
Complexity	502

SMILES

CSCCNC1=NON=C1C2=NOC(=O)N2C3=CC(=C(C=C3)F)Br

InChI

InChI=1S/C13H11BrFN5O3S/c1-24-5-4-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18)

InChIKey

OOHHWEREOQPCCR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1888341-29-4

CID: 118973753

Formula: C13H11BrFN5O3S

MW: 416.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	416.23
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	414.97500
Monoisotopic Mass	414.97500
Topological Polar Surface Area	118 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	502
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