CAS 13452-14-7 2-Methyl-1,3-benzoxazole-6-carboxylic acid (HCID 18475689)

기본 정보

CAS: 13452-14-7
표준 SMILES: Cc1nc2ccc(C(=O)O)cc2o1
InChIKey: GFYDDTFAVDJJAI-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259308

이름 및 식별자

우선 이름: 2-Methyl-1,3-benzoxazole-6-carboxylic acid
IUPAC: 2-methyl-1,3-benzoxazole-6-carboxylic acid
현지명: 2-메틸-1,3-벤족사졸-6-카르복실산
영어명: 2-Methyl-1,3-benzoxazole-6-carboxylic acid
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

2-methyl-1,3-benzoxazole-6-carboxylic acid13452-14-7DTXSID30594220RefChem:262872DTXCID90544983815-178-22-methylbenzo[d]oxazole-6-carboxylic acidMFCD07787266C9H7NO32-METHYLBENZOXAZOLE-6-CARBOXYLIC ACID6-BENZOXAZOLECARBOXYLIC ACID, 2-METHYL-SCHEMBL703616

이름 더 보기

2-메틸-1,3-벤족사졸-6-카르복실산1,2-Ethanediamine,5-phenyl-Benzenepropanoicacid,7-methyl-β-oxo-,ethylester

2-Methylbenzo[d]oxazole-6-carboxylicacidCHEMBL4125730SCHEMBL29784106GFYDDTFAVDJJAI-UHFFFAOYSA-NAKOS0051464412-methyl-6-benzoxazole carboxylic acid2-Methyl-benzoxazole-6-carboxylic AcidAB42954

데이터베이스 식별자

CAS: 13452-14-7
PubChem CID: 18475689
DTXSID: DTXSID30594220
ChEMBL: CHEMBL4125730
EC Number: 815-178-2

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 230 °C · >230°C (dec.)
끓는 점: 353.5 · 353.5±15.0 °C(Predicted)
밀도: 1.38 · 1.380±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO (Slightly, Heated), Methanol (Slightly, Heated)
물리적 상태: 고체
산도 계수 (pKa): 3.68 · 3.68±0.30(Predicted)
색상: 페일베이지
InChI: 1S/C9H7NO3/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey: GFYDDTFAVDJJAI-UHFFFAOYSA-N
SMILES: Cc1nc2ccc(cc2o1)C(O)=O

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2934999090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Methyl-1,3-benzoxazole-6-carboxylic Acid is used in the synthesis of orexin 1 receptor antagonists, used in the treatment of obesity. Also used in the synthesis of novel benzoxazole amides as novel enhancers of HIV-1 protease inhibitors.