DMH-25

CAT: 0127-BUP09306-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09306-02Size:10 mg

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

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CAS Number

1685280-21-0

Purity

=98%

Smiles

N(=O)(=O)C=1C(OC=2C(C1)=CC(Br)=CC2Br)C3=CC=C(Br)C=C3

Chemical Information

6,8-dibromo-2-(4-bromophenyl)-3-nitro-2H-chromene

an mTOR inhibitor with antineoplastic activity; structure in first source

CAS Number	1685280-21-0
PubChem CID	91667527
IUPAC Name	6,8-dibromo-2-(4-bromophenyl)-3-nitro-2H-chromene
Molecular Formula	C15H8Br3NO3
Molecular Weight	489.9
XLogP	5.6
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	459

SMILES

C1=CC(=CC=C1C2C(=CC3=C(O2)C(=CC(=C3)Br)Br)[N+](=O)[O-])Br

InChI

InChI=1S/C15H8Br3NO3/c16-10-3-1-8(2-4-10)15-13(19(20)21)6-9-5-11(17)7-12(18)14(9)22-15/h1-7,15H

InChIKey

CYEGQBKPPSAVKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1685280-21-0

CID: 91667527

Formula: C15H8Br3NO3

MW: 489.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	489.9
XLogP3	5.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	488.80338
Monoisotopic Mass	486.80543
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes