[ CAS No. 19989-67-4 ] {[proInfo.proName]}

Name: 19989-67-4|Benzo[d]thiazole-6-carbaldehyde|97%
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SKU: A156482
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3d Animation Molecule Structure of 19989-67-4

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Quality Control of [ 19989-67-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 19989-67-4 ]

SDS Specification

Alternatived Products of [ 19989-67-4 ]

Product Details of [ 19989-67-4 ]

CAS No. :	19989-67-4	MDL No. :	MFCD03086101
Formula :	C₈H₅NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVSFPLJXSHRMHM-UHFFFAOYSA-N
M.W :	163.20	Pubchem ID :	15089709
Synonyms :

Calculated chemistry of [ 19989-67-4 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.01
TPSA :	58.2 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.786 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.82 mg/ml ; 0.00503 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.202 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Safety of [ 19989-67-4 ]

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 [ 19989-67-4 ]

* 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 [ 19989-67-4 ]
Downstream synthetic route of [ 19989-67-4 ]

[ 19989-67-4 ] Synthesis Path-Upstream 1~4

1
[ 19989-66-3 ]
[ 19989-67-4 ]

Yield	Reaction Conditions	Operation in experiment
88%	With manganese(IV) oxide In dichloromethane at 20℃; for 16 h;	To a mixture of compound B-183 (3.5 g, 21 mmol) in anhydrous dichloromethane (20 mL) was added manganese dioxide (14 g, 0.21 mol) at room temperature. The mixture was stirred at room temperature for 16 hours. On completion, the reaction was filtered, and the filtrate was concentrated in vacuo to give compound B-184 (3.0 g, 88percent yield) as a yellow solid.

Reference： [1] Patent: WO2015/66371, 2015, A1, . Location in patent: Paragraph 00368-00369
[2] Journal of the American Chemical Society, 2008, vol. 130, # 20, p. 6404 - 6410
[3] Journal of Medicinal Chemistry, 1968, vol. 11, # 2, p. 270 - 273

2
[ 19989-64-1 ]
[ 19989-67-4 ]

Reference： [1] Journal of Medicinal Chemistry, 1968, vol. 11, # 2, p. 270 - 273

3
[ 3622-35-3 ]
[ 19989-67-4 ]

Reference： [1] Patent: WO2015/66371, 2015, A1,

4
[ 73931-63-2 ]
[ 19989-67-4 ]

Reference： [1] Patent: WO2015/66371, 2015, A1,

[ 19989-67-4 ] Synthesis Path-Downstream 1~19

1
[ 19989-67-4 ]
[ 75-52-5 ]
[ 19989-68-5 ]

Reference： [1]Journal of Medicinal Chemistry,1968,vol. 11,p. 270 - 273

2
[ 19989-66-3 ]
[ 19989-67-4 ]

Yield	Reaction Conditions	Operation in experiment
88%	With manganese(IV) oxide; In dichloromethane; at 20.0℃; for 16.0h;	To a mixture of compound B-183 (3.5 g, 21 mmol) in anhydrous dichloromethane (20 mL) was added manganese dioxide (14 g, 0.21 mol) at room temperature. The mixture was stirred at room temperature for 16 hours. On completion, the reaction was filtered, and the filtrate was concentrated in vacuo to give compound B-184 (3.0 g, 88% yield) as a yellow solid.

Reference： [1]Patent: WO2015/66371,2015,A1 .Location in patent: Paragraph 00368-00369
[2]Journal of the American Chemical Society,2008,vol. 130,p. 6404 - 6410
[3]Journal of Medicinal Chemistry,1968,vol. 11,p. 270 - 273

4
[ 19989-64-1 ]
[ 19989-67-4 ]

Reference： [1]Journal of Medicinal Chemistry,1968,vol. 11,p. 270 - 273

5
[ 114224-05-4 ]
[ 19989-67-4 ]

Reference： [1]Journal of Medicinal Chemistry,1968,vol. 11,p. 270 - 273

7
1-isopropyl-1-methyl-prop-2-ynylamine [ No CAS ]
[ 19989-67-4 ]
[ 1160741-83-2 ]

Reference： [1]Journal of the American Chemical Society,2008,vol. 130,p. 6404 - 6410

8
[ 3622-35-3 ]
[ 19989-67-4 ]