5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

HCID 53260165

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 956317-36-5
표준 SMILES: Cc1ccc(-n2nccn2)c(C(=O)O)c1
InChIKey: SRBAGFIYKNQXDV-UHFFFAOYSA-N
분자식: C10H9N3O2
평균 분자량: 203.2 g/mol
단동위원소 질량: 203.06947653

이름 및 식별자

우선 이름: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
IUPAC: 5-methyl-2-(triazol-2-yl)benzoic acid
영어명: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
분자식: C10H9N3O2
분자량: 203.2

이름 및 동의어

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid956317-36-5DTXSID20693236EC 689-732-5RefChem:103112DTXCID90643985689-732-55-methyl-2-(triazol-2-yl)benzoic acidMFCD183826792-(2H-1,2,3-TRIAZOL-2-YL)-5-METHYLBENZOIC ACIDBENZOIC ACID, 5-METHYL-2-(2H-1,2,3-TRIAZOL-2-YL)-DS-6295

이름 더 보기

EOS-61935Suvorexant internate 1Suvorexant Impurity 19Piperidine,1-(3-butyn-7-yl)-5-Methyl-2-(1,2,3-triazol-2-yl)benzoic acid5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoicaci

SY0468615-methyl-2-[1,2,3]triazol-2-yl-benzoic acid5-methyl-2-(1,2,3-triazol-2-yl) benzoic acidBCP079775-Methyl-2-(L6G8CGH2VLSuvorexant intermediate IISCHEMBL934700

데이터베이스 식별자

CAS: 956317-36-5
PubChem CID: 53260165
DTXSID: DTXSID20693236
UNII: L6G8CGH2VL
EC Number: 689-732-5
Nikkaji: J3.100.093I

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 68 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 174 · 174-176℃
끓는 점: 413 ℃ · 413℃
밀도: 1.35 · 1.35
증기압: 0 · 0-0.001Pa at 20-70℃
인화점: 204 ℃ · 204℃
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: Solid:particulate/powder
산도 계수 (pKa): 3 · 3.00±0.36(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)
InChIKey: SRBAGFIYKNQXDV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1N1N=CC=N1
LogP: 0.3 · 0.3
표면장력: 56.7 mN/m · 56.7mN/m at 1.552g/L and 21.7℃

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (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

Regulatory InformationStatus: Active Update: 20-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29869

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

HS 번호: 2933.99.8290

화학 및 산업

응용 분야

용도5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid is mainly used as an intermediate in organic synthesis and medicinal chemistry. It is used in the synthesis of Suvorexant, an orexin antagonist drug used in the treatment of insomnia.