[ CAS No. 55-97-0 ] {[proInfo.proName]}

Name: 55-97-0|N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium bromide|99%
Brand: Ambeed
SKU: A139736
Price: 5.0 USD
Availability: InStock
Rating: 97 (35 reviews)

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2D 3D

Structure of 55-97-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55-97-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 55-97-0 ]

SDS Specification

Alternatived Products of [ 55-97-0 ]

Product Details of [ 55-97-0 ]

CAS No. :	55-97-0	MDL No. :	MFCD00011787
Formula :	C₁₂H₃₀Br₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	362.19	Pubchem ID :	-
Synonyms :	Hexamethonium (bromide);Hexamethonium Dibromide	Chemical Name :	N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium bromide

Calculated chemistry of [ 55-97-0 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.4
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.34
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	-4.03
Log Po/w (MLOGP) :	-4.09
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	-2.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0402 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.147 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00647 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.79

Safety of [ 55-97-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P314-P501	UN#:	N/A
Hazard Statements:	H373	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 55-97-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 55-97-0 ]
Downstream synthetic route of [ 55-97-0 ]

[ 55-97-0 ] Synthesis Path-Upstream 1~6

1
[ 629-03-8 ]
[ 75-50-3 ]
[ 55-97-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 9, p. 2998 - 3003
[2] Patent: US2006/36120, 2006, A1, . Location in patent: Page/Page column 4
[3] RSC Advances, 2014, vol. 4, # 91, p. 49846 - 49849
[4] Patent: CN105017032, 2017, B, . Location in patent: Paragraph 0059; 0060; 0061

2
[ 66967-77-9 ]
[ 55-97-0 ]