3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid

HCID 760993CAS 272437-84-0

기본 정보

표준 SMILES: O=C1CSc2ccc(C(=O)O)cc2N1
InChIKey: NBIVLYUEDPRLGI-UHFFFAOYSA-N
분자식: C9H7NO3S
평균 분자량: 209.22 g/mol
단동위원소 질량: 209.01466408

이름 및 식별자

우선 이름: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
IUPAC: 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
영어명: 3,4-Dihydro-3-oxo-2H-benzo[b][1,4]thiazine-6-carboxylic acid
분자식: C9H7NO3S
분자량: 209.22

이름 및 동의어

272437-84-03-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acidDTXSID00353987RefChem:281499DTXCID30305050844-271-03,4-Dihydro-3-oxo-2H-benzo[b][1,4]thiazine-6-carboxylic acid3-oxo-4H-1,4-benzothiazine-6-carboxylic acidMFCD004565583-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxylic acid3,4-Dihydro-3-oxo-2H-1,4-benzothiazine-6-carboxylic acidOprea1_286767

이름 더 보기

BAS 130909673-keto-4H-1,4-benzothiazine-6-carboxylic acid6-Carboxy-3,4-dihydro-3-oxo-2H-1,4-benzothiazine

CBDivE_002679MLS0007168143-Oxo-3,4-dihydro-2H-benzo[1,4]thiazine-6-carboxylic acidSBB007498SMR0002783312H-1,4-Benzothiazine-6-carboxylic acid, 3,4-dihydro-3-oxo-AN-829/250590053-oxo-2H,4H-benzo[e]1,4-thiazaperhydroine-6-carboxylic acid

데이터베이스 식별자

CAS: 272437-84-0
PubChem CID: 760993
DTXSID: DTXSID00353987
ChEMBL: CHEMBL1391155
EC Number: 844-271-0
Nikkaji: J2.363.893B

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 91.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 269

실험 및 물리화학적 성질

Solubility>31.4 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

끓는 점: 483.9 · 483.9±45.0 °C(Predicted)
밀도: 1.485 · 1.485±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.82 · 3.82±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.