5-Cyclopropyl-1,2-oxazole-3-carboxylic acid

HCID 1092113

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 110256-15-0
표준 SMILES: O=C(O)c1cc(C2CC2)on1
InChIKey: OWMVXHFZCCPOTD-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259308

이름 및 식별자

우선 이름: 5-Cyclopropyl-1,2-oxazole-3-carboxylic acid
IUPAC: 5-cyclopropyl-1,2-oxazole-3-carboxylic acid
영어명: 5-Cyclopropylisoxazole-3-carboxylic aci&
분자식: C7H7NO3
분자량: 153.14

이름 및 동의어

5-cyclopropyl-1,2-oxazole-3-carboxylic acidRefChem:535147625-717-15-Cyclopropylisoxazole-3-carboxylic acid110256-15-03-Isoxazolecarboxylic acid, 5-cyclopropyl-5-Cyclopropyl-isoxazole-3-carboxylic acidMFCD056683255-cyclopropyl-3-isoxazolecarboxylic acid5-CYCLOPROPYLISOXAZOLE-3-CARBOXYLIC ACI&F2135-05103-Isoxazolecarboxylicacid, 5-cyclopropyl-

이름 더 보기

3-Isoxazolecarboxylicacid,5-cyclopropyl-(9CI)5-cyclopropylisoxazole-3-carboxylic acid(SALTDATA: FREE)

N-(2,6-Dimethylphenyl)-N'-[imino(methylamino)methyl]urea; 1-(2,6-Dimethylphenyl)-3-(methylamidino)urea; 1-(N-Methylamidino)-3-(2,6-dimethylphenyl)ureaSCHEMBL841342CHEMBL4128366DTXSID40360231OWMVXHFZCCPOTD-UHFFFAOYSA-NHMS1695C07SMSSF-0613630ALBB-028510

데이터베이스 식별자

CAS: 110256-15-0
PubChem CID: 1092113
DTXSID: DTXSID40360231
ChEMBL: CHEMBL4128366
EC Number: 625-717-1

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 179

물리화학적 성질

녹는점: 96 · 96-100 °C(lit.)
끓는 점: 358.1 · 358.1±30.0 °C(Predicted)
밀도: 1.445 · 1.445
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
물리적 상태: solid
산도 계수 (pKa): 3.46 · 3.46±0.10(Predicted)
InChI: 1S/C7H7NO3/c9-7(10)5-3-6(11-8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey: OWMVXHFZCCPOTD-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(on1)C2CC2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 2934999090
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Cyclopropylisoxazole-3-carboxylic Acid is a compound that has been used in the discovery, design and synthesis of a selective S1P3 receptor allosteric agonist (N,N-Dicyclohexyl-5-propylisoxazole-3-carboxamide).

상·하류 제품 정보

상류 원료

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