[ CAS No. 131818-17-2 ] {[proInfo.proName]}

Name: 131818-17-2|tert-Butyl (4-bromophenyl)carbamate|98%
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SKU: A473499
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Quality Control of [ 131818-17-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 131818-17-2 ]

Product Details of [ 131818-17-2 ]

CAS No. :	131818-17-2	MDL No. :	MFCD01006612
Formula :	C₁₁H₁₄BrNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLGPDTPSKUUHKR-UHFFFAOYSA-N
M.W :	272.14	Pubchem ID :	2773608
Synonyms :

Calculated chemistry of [ 131818-17-2 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.39
TPSA :	38.33 Å²

Pharmacokinetics

GI absorption :	High
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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0361 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0182 mg/ml ; 0.0000669 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0172 mg/ml ; 0.0000631 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Safety of [ 131818-17-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 131818-17-2 ]

* 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 [ 131818-17-2 ]
Downstream synthetic route of [ 131818-17-2 ]

[ 131818-17-2 ] Synthesis Path-Upstream 1~5

1
[ 131818-17-2 ]
[ 13296-04-3 ]

Reference： [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 22, p. 3542 - 3550
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 2474 - 2478
[3] Patent: WO2013/112722, 2013, A1,
[4] Dyes and Pigments, 2017, vol. 137, p. 229 - 235

2
[ 124-38-9 ]
[ 131818-17-2 ]
[ 66493-39-8 ]

Reference： [1] Journal of the American Chemical Society, 2017, vol. 139, # 28, p. 9467 - 9470

3
[ 124-38-9 ]
[ 131818-17-2 ]
[ 3422-01-3 ]
[ 66493-39-8 ]

Reference： [1] Journal of the American Chemical Society, 2017, vol. 139, # 28, p. 9467 - 9470

4
[ 73183-34-3 ]
[ 131818-17-2 ]
[ 330793-01-6 ]

Yield	Reaction Conditions	Operation in experiment
36%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 110℃; for 12 h; Inert atmosphere	A mixture of bis(pinacolato)diboron (10.5 g, 41.5 mmol), 4 (7.75 g, 28.5 mmol), Pd(dppf)Cl₂ (0.79 g, 1.1 mmol) and potassium acetate (7.0 g, 71.4 mmol) in dry dioxane (100 mL) was added into a 250 mL round bottom flask. The mixture was stirred for 12 h at 110 °C under the protection of argon. After being cooled to room temperature, it was filtered and the filtrate was concentrated on a rotary evaporator. The residue was subjected to column chromatography over silica gel (PE/EA 10:1) to give 5 (3.26 g, 36percent) as a white solid. ¹H NMR (400 MHz, DMSO-d₆) δ 9.53(s, 1H), 7.56(d, J = 8.5 Hz, 2H), 7.47(d, J = 8.5 Hz, 2H), 1.48(s, 9H), 1.29(s, 12H).

Reference： [1] Dyes and Pigments, 2017, vol. 137, p. 229 - 235
[2] Patent: US2002/156081, 2002, A1,
[3] Patent: US6921763, 2005, B2,
[4] Tetrahedron Letters, 2014, vol. 55, # 2, p. 305 - 309
[5] MedChemComm, 2014, vol. 5, # 10, p. 1507 - 1514
[6] Organic and Biomolecular Chemistry, 2016, vol. 14, # 3, p. 963 - 969

5
[ 25015-63-8 ]
[ 131818-17-2 ]
[ 330793-01-6 ]

Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 16, p. 3989 - 3993

[ 131818-17-2 ] Synthesis Path-Downstream 1~88

1
[ 131818-17-2 ]
[ 10387-40-3 ]
[ 937737-95-6 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 3033 - 3037

2
[ 2213-43-6 ]
[ 131818-17-2 ]
C₁₆H₂₅N₃O₂ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 8409 - 8412

3
[ 59983-39-0 ]
[ 131818-17-2 ]
C₁₇H₂₇N₃O₃ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 8409 - 8412

4
[ 131818-17-2 ]
[ 312760-48-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 503 - 506

5
[ 131818-17-2 ]
[ 312760-49-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 503 - 506

6
[ 131818-17-2 ]
(S)-2-Benzenesulfonylamino-3-[5-(4-guanidino-phenyl)-thiophene-2-carbonyl]-amino}-propionic acid; compound with trifluoro-acetic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 503 - 506

7
[ 131818-17-2 ]
[4-(pyridine-3-carbonyl)-phenyl]-carbamic acid tert-butyl ester [ No CAS ]