4-메틸-1,2,5-옥사디아졸-3-카르복실산

4-Methyl-1,2,5-oxadiazole-3-carboxylic acid

HCID 314768CAS 58677-34-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1nonc1C(=O)O
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
분자식: C4H4N2O3
평균 분자량: 128.09 g/mol
단동위원소 질량: 128.02219199

이름 및 식별자

우선 이름: 4-Methyl-1,2,5-oxadiazole-3-carboxylic acid
IUPAC: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
현지명: 4-메틸-1,2,5-옥사디아졸-3-카르복실산
영어명: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
분자식: C4H4N2O3
분자량: 128.09

이름 및 동의어

4-methyl-1,2,5-oxadiazole-3-carboxylic acidDTXSID00310934RefChem:524867DTXCID00262060675-516-858677-34-24-Methylfurazan-3-carboxylic acid4-Methyl-furazan-3-carboxylic acidMFCD00461519NSC234497SCHEMBL261709NSC-234497

이름 더 보기

4-메틸-1,2,5-옥사디아졸-3-카르복실산4-methyl-1,2,5-oxadiazole-3-carboxylic acid - [M87030]4-methyl-1,2,5-oxadiazole-3-carboxylic acid(SALTDATA: FREE)

SY0792004-methyl-1,2,5-oxadiazole-3-carboxylicacidCS-0099433EN300-75674S122901,2,5-oxadiazole-3-carboxylic acid, 4-methyl-4-?Methyl-?1,?2,?5-?oxadiazole-?3-?carboxylic AcidFT-0677184

데이터베이스 식별자

CAS: 58677-34-2
PubChem CID: 314768
DTXSID: DTXSID00310934
EC Number: 675-516-8

물성

구조 계산 물성

XLogP: 1
극성 표면적: 76.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 127

물리화학적 성질

녹는점: 74 °C · 74 °C
끓는 점: 286.5 · 286.5±32.0 °C(Predicted)
밀도: 1.464 · 1.464±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 아세톤(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.34 · 2.34±0.32(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C4H4N2O3/c1-2-3(4(7)8)6-9-5-2/h1H3,(H,7,8)
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
SMILES: O1N=C(C)C(C(O)=O)=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2934999090
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도4-Methyl-1,2,5-oxadiazole-3-carboxylic Acid is a reactant in the preparation of a novel glycogen synthase kinase-3β Inhibitor which may be used in the treatment of bipolar disorder, treating mania and depression.