[ CAS No. 1912-32-9 ] {[proInfo.proName]}

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2D 3D

Structure of 1912-32-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1912-32-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1912-32-9 ]

SDS Specification

Alternatived Products of [ 1912-32-9 ]

Product Details of [ 1912-32-9 ]

CAS No. :	1912-32-9	MDL No. :	MFCD00041257
Formula :	C₅H₁₂O₃S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LFLBHTZRLVHUQC-UHFFFAOYSA-N
M.W :	152.21	Pubchem ID :	15953
Synonyms :

Calculated chemistry of [ 1912-32-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.2
TPSA :	51.75 ?2

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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	12.5 mg/ml ; 0.0819 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.08 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	4.63 mg/ml ; 0.0304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Safety of [ 1912-32-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1912-32-9 ]

* 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 [ 1912-32-9 ]
Downstream synthetic route of [ 1912-32-9 ]

[ 1912-32-9 ] Synthesis Path-Upstream 1~1

1
[ 2634-33-5 ]
[ 1912-32-9 ]
[ 4299-07-4 ]

Yield	Reaction Conditions	Operation in experiment
98%	Stage #1: With sodium methylate In methanol at 0℃; for 1 h; Stage #2: for 6 h;	151 g of 99percent 1,2'-benzisothiazolin-3-one(1 mol) was added to 257 g of methanol, and 193 g of a 28percent solution of sodium methoxide in methanol (sodium methanol) was added dropwise, followed by stirring and stirring for 1 hour to 0 0C. 160 g of n-butyl methanesulfonate Mol, the reaction was carried out for 6 hours, the solvent was distilled off under reduced pressure, 300 g of toluene was added, washed twice with water, and toluene was recovered under reduced pressure to give 2-butyl-1,2-benzisothiazoline -3-carboxylate (HPLC> 98percent) in a yield of 98percent.

Reference： [1] Patent: CN104130206, 2016, B, . Location in patent: Paragraph 0027

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