Bromhexine Impurity 31

CAT: 1596-AR-B07876-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B07876-03Size:50 Units

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CAS Number

3472-84-2

Molecular Formula

C14H18Br2N2O

Molecular Weight

390.12

API Name

Bromhexine

Chemical Information

2-amino-3,5-dibromo-N-cyclohexyl-N-methylbenzamide

CAS Number	3472-84-2
PubChem CID	11176769
IUPAC Name	2-amino-3,5-dibromo-N-cyclohexyl-N-methylbenzamide
Molecular Formula	C14H18Br2N2O
Molecular Weight	390.11
XLogP	4.4
Topological Polar Surface Area	46.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	321

SMILES

CN(C1CCCCC1)C(=O)C2=C(C(=CC(=C2)Br)Br)N

InChI

InChI=1S/C14H18Br2N2O/c1-18(10-5-3-2-4-6-10)14(19)11-7-9(15)8-12(16)13(11)17/h7-8,10H,2-6,17H2,1H3

InChIKey

ZRZXHSAMYICAQO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3472-84-2

CID: 11176769

Formula: C14H18Br2N2O

MW: 390.11

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	390.11
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	389.97654
Monoisotopic Mass	387.97859
Topological Polar Surface Area	46.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	321
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