4-Benzothiazol-2-yl-butyric acid

Base Information

• Chemical Name: 4-Benzothiazol-2-yl-butyric acid
• CAS No.: 41387-91-1
• Molecular Formula: C₁₁H₁₁NO₂S
• Molecular Weight: 221.28
• Hs Code.: 2934200090
• European Community (EC) Number: 829-509-3
• DSSTox Substance ID: DTXSID80356714
• Wikidata: Q82136246
• ChEMBL ID: CHEMBL1531592
• Mol file: 41387-91-1.mol

Synonyms:4-Benzothiazol-2-yl-butyric acid;41387-91-1;4-(1,3-benzothiazol-2-yl)butanoic acid;4-(benzo[d]thiazol-2-yl)butanoic acid;MFCD00160099;SMR000070554;CBMicro_005694;CBKinase1_000687;CBKinase1_013087;Oprea1_190451;Oprea1_706196;MLS000099163;SCHEMBL243430;CHEMBL1531592;4-Benzothiazol-2-ylbutyric acid;DTXSID80356714;DOTLYHUQAIHKEV-UHFFFAOYSA-N;4-(2-benzothiazolyl)butanoic acid;HMS1673K14;HMS2327C08;SMSF0012029;BBL009743;STK499931;4-(benzo[d]thiazol-2-yl)butanoicacid;AKOS000114844;AT10956;CB07840;SDCCGMLS-0024784.P002;VS-02164;BIM-0005539.P001;BB 0240544;CS-0307460;EN300-00916;A918474;BRD-K02787834-001-01-5;Z56853718;F1901-0104

Chemical Property of 4-Benzothiazol-2-yl-butyric acid

Chemical Property:

• Vapor Pressure: 1.31E-07mmHg at 25°C
• Refractive Index: 1.651
• Boiling Point: 414.3 °C at 760 mmHg
• Flash Point: 204.4 °C
• PSA: 78.43000
• Density: 1.327 g/cm³
• LogP: 2.70360
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 221.05104977
• Heavy Atom Count: 15
• Complexity: 235

Purity/Quality:

98%min ^*data from raw suppliers

4-(1,3-benzothiazol-2-yl)butanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)CCCC(=O)O

Technology Process of 4-Benzothiazol-2-yl-butyric acid

There total 12 articles about 4-Benzothiazol-2-yl-butyric acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 64.0%

4-(2-Benzothiazolyl)butansaeure-3'-oxid (91222-11-6) → 4-(2-Benzothiazolyl)butansaeure (41387-91-1)

Guidance literature:

With sodium dithionite; In water; at 70 - 80 ℃; for 14h;

DOI:10.1002/jlac.198419840607

Reference yield:

1,5-pentanedioic acid (110-94-1) + 2-amino-benzenethiol (137-07-5) → 4-(2-Benzothiazolyl)butansaeure (41387-91-1)

Guidance literature:

at 130 ℃;

Reference yield:

3-acetoxypentanedioic anhydride (98546-48-6) → 4-(2-Benzothiazolyl)butansaeure (41387-91-1)

Guidance literature:

Multi-step reaction with 3 steps

1: benzene; diethyl ether

2: 0.02 h / 135 - 140 °C

3: aq. NaOH / PtO₂

With sodium hydroxide; platinum(IV) oxide; In diethyl ether; benzene;

upstream raw materials:

glutaric anhydride,

2-amino-benzenethiol

1,5-pentanedioic acid

(2-benzothiazol-2-yl-ethyl)-malonic acid

Refernces

• 1、 Wanner Th.,Eiden. "Benzothiazoles by C-C cleavage of α-[(2-Nitrophenyl)thio] ketones". . p. 1100 - 1108. Retrieved 2007/10/02.