[ CAS No. 29927-08-0 ] {[proInfo.proName]}

Name: 29927-08-0|5,6-Dimethylbenzo[d]thiazol-2-amine|97%
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SKU: A182300
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Quality Control of [ 29927-08-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 29927-08-0 ]

SDS Specification

Alternatived Products of [ 29927-08-0 ]

Product Details of [ 29927-08-0 ]

CAS No. :	29927-08-0	MDL No. :	MFCD00005790
Formula :	C₉H₁₀N₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IODWHFFPQHUDAG-UHFFFAOYSA-N
M.W :	178.25	Pubchem ID :	34757
Synonyms :

Calculated chemistry of [ 29927-08-0 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.96
TPSA :	67.15 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.103 mg/ml ; 0.000577 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0266 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0738 mg/ml ; 0.000414 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Safety of [ 29927-08-0 ]

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

Application In Synthesis of [ 29927-08-0 ]

* 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.

Upstream synthesis route of [ 29927-08-0 ]
Downstream synthetic route of [ 29927-08-0 ]

[ 29927-08-0 ] Synthesis Path-Upstream 1~4

1
[ 16738-18-4 ]
[ 29927-08-0 ]
[ 854057-72-0 ]

Reference： [1] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 516,518; engl. Ausg. S. 581, 584
[2] Journal of the Chemical Society, 1953, p. 2217,2223

2
[ 16738-18-4 ]
[ 29927-08-0 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 11, p. 2888 - 2895

3
[ 7356-54-9 ]
[ 29927-08-0 ]

Reference： [1] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 516,518; engl. Ausg. S. 581, 584

4
[ 95-64-7 ]
[ 29927-08-0 ]

Reference： [1] Journal of the Chemical Society, 1953, p. 2217,2223

[ 29927-08-0 ] Synthesis Path-Downstream 1~88

1
[ 29927-08-0 ]
[ 108-24-7 ]
[ 5683-41-0 ]

Reference： [1]Zhurnal Obshchei Khimii,1952,vol. 22,p. 516,518; engl. Ausg. S. 581, 584

2
[ 29927-08-0 ]
[ 57478-55-4 ]

Reference： [1]Journal of the Chemical Society,1953,p. 2217,2223

3
[ 49609-84-9 ]
[ 29927-08-0 ]
[ 85678-89-3 ]

Reference： [1]Synthesis,1983,vol. No. 2,p. 154 - 156

4
[ 698-63-5 ]
[ 29927-08-0 ]
[ 133218-18-5 ]

Reference： [1]Monatshefte fur Chemie,1990,vol. 121,p. 931 - 939

5
[ 73841-42-6 ]
[ 29927-08-0 ]
2-(5,6-Dimethyl-benzothiazol-2-ylamino)-1-(1,3,7,9-tetrachloro-phenothiazin-10-yl)-ethanone [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1988,vol. 65,p. 365 - 366

6
[ 29927-08-0 ]
[ 123-06-8 ]
[ 73351-94-7 ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 864 - 868

7
[ 29927-08-0 ]
[ 70-23-5 ]
[ 113508-93-3 ]

Yield	Reaction Conditions	Operation in experiment
7%	In 1,2-dimethoxyethane; at 85℃;	Example 66 Ethyl 10,ll-dimethyl-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-l(8),3,5,9,ll- pentaene-4-carboxylate To a stirred solution of 5,6-dimethyl-l ,3-benzothiazol-2-amine (1.00 g, 5.61 mmol) in DME (13 mL) was added ethyl 3-bromo-2-oxopropanoate (1.93 g, 8.41 mmol) and the solution heated at 85C overnight. The reaction was poured onto ice/water (10 mL) and basified with N (aq). The resulting precipitate was collected by filtration and purified by FCC (eluent: 30% EtOAc in heptane), affording the title compound as a white solid (112 mg, 7% yield); 1H NMR (500 MHz, Chloroform-d) delta 1.45 (t, 3H), 2.40 (s, 3H), 2.43 (s, 3H), 4.45 (q, 2H), 7.46 (s, IH), 7.48 (s, IH), 8.32 (s, IH).

Reference： [1]Il Farmaco,1993,vol. 48,p. 31 - 43
[2]Patent: WO2016/42172,2016,A1 .Location in patent: Page/Page column 119
[3]Journal of Medicinal Chemistry,1988,vol. 31,p. 1098 - 1115
[4]European Journal of Pharmaceutical Sciences,2001,vol. 14,p. 209 - 216

8
[ 29927-08-0 ]
[ 638-07-3 ]
[ 61984-83-6 ]

Reference： [1]Il Farmaco,1993,vol. 48,p. 31 - 43

9
[ 29927-08-0 ]
[ 7542-94-1 ]
6,7-Dimethyl-4-oxo-4H-9-thia-1,4a-diaza-fluorene-2-carboxylic acid methyl ester [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1993,vol. 28,p. 13 - 21

10
[ 29927-08-0 ]
[ 118-55-8 ]
[ 123199-79-1 ]

Reference： [1]Il Farmaco,1989,vol. 44,p. 465 - 473
[2]Pharmazie,1990,vol. 45,p. 441 - 442

11
[ 29927-08-0 ]
[ 126612-94-0 ]
[ 126611-61-8 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1975 - 1982

12
[ 29927-08-0 ]
[ 4023-34-1 ]
[ 77414-57-4 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 766 - 769

13
[ 29927-08-0 ]
[ 762-42-5 ]
6,7-Dimethyl-2-oxo-2H-9-thia-1,4a-diaza-fluorene-4-carboxylic acid methyl ester [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1993,vol. 28,p. 13 - 21

14
[ 29927-08-0 ]
[ 87-13-8 ]
[ 21418-28-0 ]

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 39 - 44

15
[ 29927-08-0 ]
[ 100601-29-4 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1997,vol. 45,p. 1008 - 1026
[2]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 2888 - 2895
[3]Journal of Organic Chemistry,1995,vol. 60,p. 8115 - 8116

16
[ 29927-08-0 ]
5,6-Dimethyl-2,3-dihydro-benzothiazol-2-ylamine [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1982,vol. 59,p. 558 - 561

17
[ 16738-18-4 ]
[ 29927-08-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 2888 - 2895

18
[ 29927-08-0 ]
1-[2-(4-bromo-phenyl)-2-fluoro-ethyl]-3-(5,6-dimethyl-benzothiazol-2-yl)-thiourea [ No CAS ]

Reference： [1]Synthetic Communications,2004,vol. 34,p. 2463 - 2472

19
[ 29927-08-0 ]
N-(5,6-Dimethyl-benzothiazol-2-yl)-2-hydroxy-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 1069 - 1076

20
[ 29927-08-0 ]
(2S,3S)-3-Hydroxy-7,8-dimethyl-2-p-tolyl-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one [ No CAS ]