3-아미노-4-브로모-5-메틸리속사졸

4-Bromo-5-methyl-1,2-oxazol-3-amine

HCID 2774464CAS 5819-40-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1onc(N)c1Br
InChIKey: JEZOZNWEHSNXPQ-UHFFFAOYSA-N
분자식: C4H5BrN2O
평균 분자량: 177 g/mol
단동위원소 질량: 175.95852488

이름 및 식별자

우선 이름: 4-Bromo-5-methyl-1,2-oxazol-3-amine
IUPAC: 4-bromo-5-methyl-1,2-oxazol-3-amine
현지명: 3-아미노-4-브로모-5-메틸리속사졸
영어명: 3-Amino-4-bromo-5-methylisoxazole
분자식: C4H5BrN2O
분자량: 177

이름 및 동의어

4-bromo-5-methyl-1,2-oxazol-3-amineRefChem:520180673-060-45819-40-94-bromo-5-methylisoxazol-3-amine3-Amino-4-bromo-5-methylisoxazoleMFCD000525534-bromo-5-methylisoxazole-3-ylamine3-Isoxazolamine, 4-bromo-5-methyl-4-bromo-5-methyl-isoxazol-3-amineSCHEMBL580730DTXSID80379044

이름 더 보기

3-아미노-4-브로모-5-메틸리속사졸BUTTPARK 33\04-30TIMTEC-BB SBB0055104-bromo-5-methyl-3-isoxazolamine4-broMo-3-Methyl-1,2-oxazol-5-aMine3-Amino-4-bromo-5-methylisoxazole,97%

JEZOZNWEHSNXPQ-UHFFFAOYSA-NFAA81940SBB0055104-bromo-5-methyl-isoxazol-3-ylamineAKOS000178732CS-W000691FS-1468BP-10285

데이터베이스 식별자

CAS: 5819-40-9
PubChem CID: 2774464
DTXSID: DTXSID80379044
EC Number: 673-060-4

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 52.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 90.1

물리화학적 성질

녹는점: 73 · 73-75°C
끓는 점: 277.6 · 277.6±35.0 °C(Predicted)
밀도: 1.766 · 1.766±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 0.34 · 0.34±0.10(Predicted)
InChI: InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
InChIKey: JEZOZNWEHSNXPQ-UHFFFAOYSA-N
SMILES: O1C(C)=C(Br)C(N)=N1

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.