[ CAS No. 128441-99-6 ]

Name: 128441-99-6|1-((3aR,6S,7aS)-8,8-Dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-2-methylprop-2-en-1-one|97%
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Quality Control of [ 128441-99-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 128441-99-6 ]

SDS Specification

Alternatived Products of [ 128441-99-6 ]

Product Details of [ 128441-99-6 ]

CAS No. :	128441-99-6	MDL No. :	MFCD30530176
Formula :	C₁₄H₂₁NO₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BALAVPVKVQRBKA-MJVIPROJSA-N
M.W :	283.39 g/mol	Pubchem ID :	10859008
Synonyms :	1. (S)-(+)-(2-Methylacryloyl)-2,10-camphorsultam

Calculated chemistry of [ 128441-99-6 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.05
TPSA :	62.83 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.274 mg/ml ; 0.000967 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.107 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	1.07 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.01

Safety of [ 128441-99-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 128441-99-6 ]

* 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 [ 128441-99-6 ]
Downstream synthetic route of [ 128441-99-6 ]

[ 128441-99-6 ] Synthesis Path-Upstream 1~1

1
[ 108448-77-7 ]
[ 920-46-7 ]
[ 128441-99-6 ]

Reference： [1] Journal of Organic Chemistry, 1990, vol. 55, # 15, p. 4585 - 4595

[ 128441-99-6 ] Synthesis Path-Downstream 1~6

1
[ 82891-99-4 ]
[ 128441-99-6 ]
bis(2-dioxanethyl)-furoxan [ No CAS ]
[ 128470-24-6 ]

Reference： [1]Journal of Organic Chemistry,1990,vol. 55,p. 4585 - 4595

2
[ 108448-77-7 ]
[ 920-46-7 ]
[ 128441-99-6 ]

Reference： [1]Journal of Organic Chemistry,1990,vol. 55,p. 4585 - 4595

3
[ 128441-99-6 ]
[ 18107-18-1 ]
[ 193945-94-7 ]
((1R,5S,7S)-10,10-Dimethyl-3,3-dioxo-3λ⁶-thia-4-aza-tricyclo[5.2.1.0^1,5]dec-4-yl)-((R)-3-methyl-3,4-dihydro-2H-pyrazol-3-yl)-methanone [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1997,vol. 119,p. 8379 - 8380

5
[ 355-43-1 ]
[ 128441-99-6 ]
[ 1430817-53-0 ]

Yield	Reaction Conditions	Operation in experiment
76%	With tris-(trimethylsilyl)silane; sodium thiosulfate; In dichloromethane; water; at 20.0℃;UV-irradiation; Sealed tube;	General procedure: In a Pyrex glass tube were placed TTMSS (0.2 mmol), olefin (0.24 mmol), perfluoroalkyl iodide (0.24 mmol) and CH2Cl2 (5 mL). Then Na2S2O3 (0.5 mmol, 79 mg) and water (1 mL) were added to the mixture. After sealing the tube, the mixture was shaken and then irradiated with a Hg lamp at room temperature. After the reaction was completed, the mixture was extracted with CH2Cl2. The extract was washed with brine, dried over Na2SO4, filtered, and concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography to afford pure product. 4.2.14 N-{(2R)-2-Methyl-3-perfluorohexylpropanoyl}-(1R,2S,4S)-bornane-10,2-sultam (14) . White powder. 1H NMR (400 MHz, CDCl3) delta 3.90 (t, J = 6.8 Hz, 1H), 3.60 (m, 1H), 3.56 (d, J = 13.6 Hz, 1H), 3.46 (d, J = 13.6 Hz, 1H), 2.15 (m, 1H), 2.03 (m, 1H), 2.02 (m, 1H), 1.84 (m, 2H), 1.91 (m, 2H), 1.40 (m, 2H), 1.30 (d, J = 6.0 Hz, 3H), 1.14 (s, 3H), 0.98 (s, 3H); 13C NMR (150 MHz, CDCl3) delta 173.7, 65.3, 53.1, 48.5, 47.7, 44.6, 38.0, 35.4 (t, JC-F = 21.3 Hz, C6F13C), 32.9, 32.8, 26.5, 19.9, 19.8, 18.3; IR (KBr) 2925, 2347, 1654, 1647, 1635, 1560, 1547, 1540, 1239, 1195, 846 cm-1; [alpha]D24 -27.3 (c 0.76, CHCl3); HRMS (ESI+) m/z calcd for C20H22F13NO3SNa [M+Na]+ 626.1005, found 626.0989.

Reference： [1]Journal of Fluorine Chemistry,2013,vol. 150,p. 1 - 7

6
[ 887144-97-0 ]
[ 128441-99-6 ]
C₁₅H₂₁F₃N₄O₃S [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 1881 - 1886
Angew. Chem.,2014,vol. 126,p. 1912 - 1917,6

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H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 128441-99-6 ]

Quality Control of [ 128441-99-6 ]

Related Doc. of [ 128441-99-6 ]

Product Details of [ 128441-99-6 ]

Calculated chemistry of [ 128441-99-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 128441-99-6 ]

Application In Synthesis of [ 128441-99-6 ]

[ 128441-99-6 ] Synthesis Path-Upstream 1~1

[ 128441-99-6 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 128441-99-6 ]

Alkenyls

Amides

Sulfamides

Related Parent Nucleus of [ 128441-99-6 ]

Aliphatic Heterocycles

Other Aliphatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 128441-99-6 ]

Related Parent Nucleus of
[ 128441-99-6 ]