NBDHEX

CAT: 0607-BA2839-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2839-10Size:10 mg

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

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CAS Number

787634-60-0

Form

A solid

Molecular Formula

C12H15N3O4S

Molecular Weight

297.33

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol

a specific glutathione S-transferase inhibitor; structure in first source

CAS Number	787634-60-0
PubChem CID	9817686
IUPAC Name	6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
Molecular Formula	C12H15N3O4S
Molecular Weight	297.33
XLogP	2.3
Topological Polar Surface Area	130
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	316

SMILES

C1=C(C2=NON=C2C(=C1)SCCCCCCO)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2

InChIKey

RGXYYAZGELLKDA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 787634-60-0

CID: 9817686

Formula: C12H15N3O4S

MW: 297.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	297.33
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	297.07832714
Monoisotopic Mass	297.07832714
Topological Polar Surface Area	130 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	316
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

Catalog	Name
BUP04362-01	NBDHEX