Benzothiazole-6-carboxylic acid

HCID 601670

Notes Reactions

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Basic information

CAS: 3622-35-3
Standard SMILES: O=C(O)c1ccc2ncsc2c1
InChIKey: DMPZJACLHDWUFS-UHFFFAOYSA-N
Molecular formula: C8H5NO2S
Average molar mass: 179.2 g/mol
Monoisotopic mass: 179.0040994

Names & identifiers

Preferred name: Benzothiazole-6-carboxylic acid
IUPAC: 1,3-benzothiazole-6-carboxylic acid
English name: BENZOTHIAZOLE-6-CARBOXYLIC ACID
Molecular formula: C8H5NO2S
Molecular weight: 179.2

Names & synonyms

3622-35-3Benzothiazole-6-carboxylic acid6-Benzothiazolecarboxylic acidDTXSID80345067RefChem:566294DTXCID80296141629-517-51,3-Benzothiazole-6-carboxylic acidbenzo[d]thiazole-6-carboxylic acidMFCD00111651MLS001003038SMR000372672

Show more names

Compound Fr12380BUTTPARK 29\06-356-Carboxy-1,3-benzothiazole1,3-Benzothiazole-6-carboxylicaciBenzothiazole-6-carboxylicacid,96%Benzothiazole-6-carboxylic acid 96%

F2167-0006XLPEnamine_005417benzothiazole-6-carboxylicSCHEMBL192332cid_601670orb2567350orb2901878

Database identifiers

CAS: 3622-35-3
PubChem CID: 601670
DTXSID: DTXSID80345067
ChEMBL: CHEMBL1579917
EC Number: 629-517-5
Nikkaji: J79.826F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 197

Experimental & physicochemical properties

Solubility>26.9 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 245 · 245-251 °C(lit.)
Boiling point: 387.7 · 387.7±15.0 °C(Predicted)
Density: 1.508 · 1.508±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.7 · 3.70±0.30(Predicted)
form: Powder
color: White to pale brown
InChI: InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
InChIKey: DMPZJACLHDWUFS-UHFFFAOYSA-N
SMILES: S1C2=CC(C(O)=O)=CC=C2N=C1
CAS DataBase Reference: 3622 · 3622-35-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-26 37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339990 · 29339990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-26 37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesBenzothiazole-6-carboxylic acid may be used in the synthesis of N-(pyridin-4-yl)benzo[d]thiazole-6-carboxamide, which shows the potential to inhibit K1 capsule formation in uropathogenic Escherichia coli. It may also be used as an internal standard during the quantification of benzothiazoles by liquid chromatography-electrospray ionization-tandem mass spectrometry.

General DescriptionBenzothiazole-6-carboxylic acid (BTCA) is a benzothiazole derivative.

Upstream & downstream products

Downstream products

6-Benzothiazolecarboxylicacid,methylester(9CI)

Suppliers96 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

41 records

New reaction record

HRID 122031As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 155325As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 169896As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 204514As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 281404As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 302631As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 303139As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 452586As reactantuspto-grants-2013_07

Compound notes

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