벤조티아졸-6-카복실산

Benzothiazole-6-carboxylic acid

HCID 601670CAS 3622-35-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc2ncsc2c1
InChIKey: DMPZJACLHDWUFS-UHFFFAOYSA-N
분자식: C8H5NO2S
평균 분자량: 179.2 g/mol
단동위원소 질량: 179.0040994

이름 및 식별자

우선 이름: Benzothiazole-6-carboxylic acid
IUPAC: 1,3-benzothiazole-6-carboxylic acid
현지명: 벤조티아졸-6-카복실산
영어명: BENZOTHIAZOLE-6-CARBOXYLIC ACID
분자식: C8H5NO2S
분자량: 179.2

이름 및 동의어

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

이름 더 보기

벤조티아졸-6-카복실산Compound 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 197

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 245 · 245-251 °C(lit.)
끓는 점: 387.7 · 387.7±15.0 °C(Predicted)
밀도: 1.508 · 1.508±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.7 · 3.70±0.30(Predicted)
물리적 상태: 가루
색상: 흰색에서 옅은 갈색까지
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

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339990
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-26 37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Benzothiazole-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.

일반 설명Benzothiazole-6-carboxylic acid (BTCA) is a benzothiazole derivative.