Ambroxol Impurity 33

CAT: 1596-AR-A06099-06Size: 250 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-A06099-06Size:250 Units

Selected

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

Quick Request Actions

CAS Number

1801942-09-5

Molecular Formula

C13H14Br2N2O3

Molecular Weight

406.07

API Name

Ambroxol

Chemical Information

(1r,4r)-4-((3,5-Dibromo-2-nitrobenzylidene)amino)cyclohexanol

CAS Number	1801942-09-5
PubChem CID	164822262
IUPAC Name	4-[(3,5-dibromo-2-nitrophenyl)methylideneamino]cyclohexan-1-ol
Molecular Formula	C13H14Br2N2O3
Molecular Weight	406.07
XLogP	3.3
Topological Polar Surface Area	78.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	367

SMILES

C1CC(CCC1N=CC2=C(C(=CC(=C2)Br)Br)[N+](=O)[O-])O

InChI

InChI=1S/C13H14Br2N2O3/c14-9-5-8(13(17(19)20)12(15)6-9)7-16-10-1-3-11(18)4-2-10/h5-7,10-11,18H,1-4H2

InChIKey

SELIFPCTXBLMGV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1801942-09-5

CID: 164822262

Formula: C13H14Br2N2O3

MW: 406.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	406.07
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	405.93507
Monoisotopic Mass	403.93712
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	367
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