[ CAS No. 30132-15-1 ] {[proInfo.proName]}

Name: 30132-15-1|2-(2-Aminobenzo[d]thiazol-6-yl)acetic acid|95%
Brand: Ambeed
SKU: A380596
Rating: 95 (40 reviews)

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Quality Control of [ 30132-15-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 30132-15-1 ]

SDS Specification

Alternatived Products of [ 30132-15-1 ]

Product Details of [ 30132-15-1 ]

CAS No. :	30132-15-1	MDL No. :	MFCD04035548
Formula :	C₉H₈N₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHWREWFNNXLTDT-UHFFFAOYSA-N
M.W :	208.24	Pubchem ID :	757163
Synonyms :

Calculated chemistry of [ 30132-15-1 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.57
TPSA :	104.45 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.804 mg/ml ; 0.00386 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.107 mg/ml ; 0.000512 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.837 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Safety of [ 30132-15-1 ]

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 [ 30132-15-1 ]

* 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 [ 30132-15-1 ]
Downstream synthetic route of [ 30132-15-1 ]

[ 30132-15-1 ] Synthesis Path-Upstream 1~5

1
[ 1197-55-3 ]
[ 1147550-11-5 ]
[ 30132-15-1 ]

Yield	Reaction Conditions	Operation in experiment
82%	With bromine In water; acetic acid at 20℃; for 4 h;	A. To prepare the intermediate (2-amino-1,3-benzothiazol-6-yl)acetic acid, a solution of bromine (2.3 mL) in 10 mL acetic acid was added dropwise over 30 min to a solution of (4-aminophenyl)acetic acid (7.00 g, 46.3 mmol) and NH₄SCN (7.00 g, 92 mmol) in 90percent acetic acid (100 mL) at 0° C. After addition was completed, the cold bath was removed and the reaction mixture was stirred at room temperature for 4 hours. Water (300 mL) was added to the mixture followed by sodium carbonate until pH 5. The resulting yellow precipitate was collected by filtration, washed with water and ether, and dried under vacuum with P₂O₅ to give the product as yellow solid. Yield: 7.89 g (82 ¹H NMR (DMSO-d₆) δ 7.51 (s, 1H), 7.40 (br, 2H), 7.24 (d, 1H), 7.07 (d, 1H), 3.50 (s, 2H); LC-MS: ESI 209 (M+H)⁺.

Reference： [1] Patent: US2007/232604, 2007, A1, . Location in patent: Page/Page column 42
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 7, p. 1049 - 1062

2
[ 52779-34-7 ]
[ 30132-15-1 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1978, vol. 16, p. 605 - 609

3
[ 68195-02-8 ]
[ 30132-15-1 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1978, vol. 16, p. 605 - 609

4
[ 5438-70-0 ]
[ 30132-15-1 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1978, vol. 16, p. 605 - 609

5
[ 1197-55-3 ]
[ 333-20-0 ]
[ 30132-15-1 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1978, vol. 16, p. 605 - 609

[ 30132-15-1 ] Synthesis Path-Downstream 1~18

1
[ 68195-02-8 ]
[ 30132-15-1 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1978,vol. 16,p. 605 - 609

2
[ 1197-55-3 ]
[ 333-20-0 ]
[ 30132-15-1 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1978,vol. 16,p. 605 - 609

3
[ 52779-34-7 ]
[ 30132-15-1 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1978,vol. 16,p. 605 - 609

4
[ 30132-15-1 ]
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine; hydrochloride [ No CAS ]
2-(2-Amino-benzothiazol-6-yl)-N-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-N-methyl-acetamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1049 - 1062

5
[ 30132-15-1 ]
[ 152149-00-3 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1049 - 1062

6
[ 1197-55-3 ]
[ 1147550-11-5 ]
[ 30132-15-1 ]

Yield	Reaction Conditions	Operation in experiment
82%	With bromine; In water; acetic acid; at 20.0℃; for 4.0h;	A. To prepare the intermediate (2-amino-1,3-benzothiazol-6-yl)acetic acid, a solution of bromine (2.3 mL) in 10 mL acetic acid was added dropwise over 30 min to a solution of (4-aminophenyl)acetic acid (7.00 g, 46.3 mmol) and NH4SCN (7.00 g, 92 mmol) in 90% acetic acid (100 mL) at 0 C. After addition was completed, the cold bath was removed and the reaction mixture was stirred at room temperature for 4 hours. Water (300 mL) was added to the mixture followed by sodium carbonate until pH 5. The resulting yellow precipitate was collected by filtration, washed with water and ether, and dried under vacuum with P2O5 to give the product as yellow solid. Yield: 7.89 g (82 1H NMR (DMSO-d6) delta 7.51 (s, 1H), 7.40 (br, 2H), 7.24 (d, 1H), 7.07 (d, 1H), 3.50 (s, 2H); LC-MS: ESI 209 (M+H)+.

Reference： [1]Patent: US2007/232604,2007,A1 .Location in patent: Page/Page column 42
[2]Journal of Medicinal Chemistry,1997,vol. 40,p. 1049 - 1062

7
[ 30132-15-1 ]
[ 30132-16-2 ]