[ CAS No. 54357-18-5 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 54357-18-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54357-18-5 ]

SDS Specification

Alternatived Products of [ 54357-18-5 ]

Product Details of [ 54357-18-5 ]

CAS No. :	54357-18-5	MDL No. :	MFCD17012314
Formula :	C₁₁H₉Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZGLLXBRLJUZQA-UHFFFAOYSA-N
M.W :	221.09	Pubchem ID :	299127
Synonyms :

Calculated chemistry of [ 54357-18-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.61
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.84

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00712 mg/ml ; 0.0000322 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0253 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00106 mg/ml ; 0.0000048 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.32

Safety of [ 54357-18-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 54357-18-5 ]

* 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 [ 54357-18-5 ]
Downstream synthetic route of [ 54357-18-5 ]

[ 54357-18-5 ] Synthesis Path-Upstream 1~9

1
[ 2246-44-8 ]
[ 54357-18-5 ]

Reference： [1] Journal of Medicinal Chemistry, 1964, vol. 7, p. 466 - 468
[2] Journal of the Chemical Society, 1958, p. 1426
[3] Tetrahedron,

2
[ 13615-35-5 ]
[ 54357-18-5 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 1-2, p. 52 - 58
[2] Recueil des Travaux Chimiques des Pays-Bas, 1925, vol. 44, p. 369[3] Chemicke Listy, vol. 18, p. 246[4] Chem. Zentralbl., 1924, vol. 95, # II, p. 2751
[5] Tetrahedron,

3
[ 82670-06-2 ]
[ 54357-18-5 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 1-2, p. 52 - 58
[2] Tetrahedron,

4
[ 881-03-8 ]
[ 54357-18-5 ]

Reference： [1] Tetrahedron,

5
[ 13615-38-8 ]
[ 54357-18-5 ]