[ CAS No. 128441-99-6 ]

Name: 128441-99-6|(S)-(+)-(2-Methylacryloyl)-2,10-camphorsultam|97%
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Quality Control of [ 128441-99-6 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 128441-99-6 ]

Product Details of [ 128441-99-6 ]

CAS No. :	128441-99-6	MDL No. :	MFCD30530176
Formula :	C₁₄H₂₁NO₃S	Boiling Point :	397.5±25.0°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	283.39 g/mol	Pubchem ID :	10859008
Synonyms :

Calculated chemistry of 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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Code	Phrase
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H221	Flammable gas
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H261	In contact with water releases flammable gas
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
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 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

Sulfamides

Amides

Related Parent Nucleus of [ 128441-99-6 ]

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 ]