[ CAS No. 74531-15-0 ] {[proInfo.proName]}

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2D 3D

Structure of 74531-15-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 74531-15-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 74531-15-0 ]

SDS Specification

Alternatived Products of [ 74531-15-0 ]

Product Details of [ 74531-15-0 ]

CAS No. :	74531-15-0	MDL No. :	MFCD11044203
Formula :	C₆H₇NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRBIYJOEJILQJE-UHFFFAOYSA-N
M.W :	141.19	Pubchem ID :	14598979
Synonyms :

Calculated chemistry of [ 74531-15-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.43
TPSA :	58.2 ?2

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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.3 mg/ml ; 0.00918 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.586 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.44 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Safety of [ 74531-15-0 ]

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

Application In Synthesis of [ 74531-15-0 ]

* 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.

Downstream synthetic route of [ 74531-15-0 ]

[ 74531-15-0 ] Synthesis Path-Downstream 1~1

1
[ 74531-15-0 ]
[ 99839-16-4 ]

Yield	Reaction Conditions	Operation in experiment
2 g	With methanol; sodium tetrahydroborate; at 40℃;	Step 2: (4,5-Dimethyl-thiazol-2-yl)-methanol To a solution of 4,5-Dimethyl-thiazole (2.6 g, 18.4 mmol) in MeOH (40 mL) was added NaBH4 (1.4 g, 36.8 mmol) in portions while the temperature was below 40 C, and the mixture was stirred overnight. After TLC showed the start material was disappeared, the solvent was removed in vacuo. The residue was partitioned between water and ethyl acetate. The organic layer was washed with water and brine, dried over Na2S04j filtered and concentrated in vacuo to give the crude product, which was purified by column chromatography to give the pure product (4,5-dimethyl-thiazol-2-yl)-methanol (2 g, 77% yield): lR NMR (400 MHz, CDC13) δ 4.76 (s, 2H), 2.25-2.21 (m, 6H); ES-LCMS m/z 144.0 (M+H).

Reference： [1]Patent: WO2013/149362,2013,A1 .Location in patent: Page/Page column 49
[2]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1099 - 1104

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 74531-15-0 ]

Aldehydes

[ 13838-78-3 ]

5-Methylthiazole-2-carbaldehyde

Similarity: 0.80

[ 211943-05-4 ]

4-Ethylthiazole-2-carbaldehyde

Similarity: 0.77

[ 82294-70-0 ]

4-Methylthiazole-5-carbaldehyde

Similarity: 0.76

[ 20949-84-2 ]

2-Methylthiazole-4-carbaldehyde

Similarity: 0.73

[ 1003-60-7 ]

2-Methylthiazole-5-carbaldehyde

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Related Parent Nucleus of
[ 74531-15-0 ]

Thiazoles

[ 13623-11-5 ]

2,4,5-Trimethylthiazole

Similarity: 0.88

[ 50382-32-6 ]

(2,4-Dimethylthiazol-5-yl)methanol

Similarity: 0.80

[ 13838-78-3 ]

5-Methylthiazole-2-carbaldehyde

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[ 38205-60-6 ]

1-(2,4-Dimethylthiazol-5-yl)ethanone

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[ 53137-27-2 ]

2,4-Dimethylthiazole-5-carboxylic acid

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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[ CAS No. 74531-15-0 ] {[proInfo.proName]}

Quality Control of [ 74531-15-0 ]

Related Doc. of [ 74531-15-0 ]

Product Details of [ 74531-15-0 ]

Calculated chemistry of [ 74531-15-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 74531-15-0 ]

Application In Synthesis of [ 74531-15-0 ]

[ 74531-15-0 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 74531-15-0 ]

Aldehydes

Related Parent Nucleus of [ 74531-15-0 ]

Thiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 74531-15-0 ]

Related Parent Nucleus of
[ 74531-15-0 ]