기본 정보
- CAS
29636-87-1- 표준 SMILES
Cc1[nH]cnc1CO- InChIKey
AXJZCJSXNZZMDU-UHFFFAOYSA-N- 분자식
- C5H8N2O
- 평균 분자량
- 112.13 g/mol
- 단동위원소 질량
- 112.06366288
개요
structure in first source
이름 및 식별자
- 우선 이름
- 4-hydroxymethyl-5-methyl-1H-imidazole
- IUPAC
- (5-methyl-1H-imidazol-4-yl)methanol
- 현지명
- 4-하이드록시메틸-5-메틸이미다졸
- 영어명
- 4-HYDROXYMETHYL-5-METHYLIMIDAZOLE
- 분자식
- C5H8N2O
- 분자량
- 112.13
이름 및 동의어
4-hydroxymethyl-5-methyl-1H-imidazoleRefChem:43843229636-87-1(5-methyl-1H-imidazol-4-yl)methanol4-Hydroxymethyl-5-methylimidazole1H-Imidazole-4-methanol, 5-methyl-(4-Methyl-1H-imidazol-5-yl)methanol1H-Imidazole-5-methanol, 4-methyl-MFCD007924765-Methyl-1H-imidazole-4-methanol4-methyl-5-hydroxymethylimidazoleImidazole-4-methanol, 5-methyl-
이름 더 보기
4-하이드록시메틸-5-메틸이미다졸Cimetidine Impurity I4-Methyl-5-imidazolemethanolCimetidine Impurity I HCl(EP)5-methyl-1h-imidazole-4-methano4-Hydoxymethyl-5-methylimidazol4-Methyl-1H-imidazole-5-methanol5-Hydroxymethyl-4-methylimidazole5-METHYL-4-HYDROXYMETHYLIMIDAZOLE
Cimetidine EP Impurity I4-(Hydroxymethyl)-5-methyl-1H-imidazole1H-imidazole-4-methanol, 5-methyl-, hydrochloride4-(hydroxymethyl)-5-methylimidazole hydrochloride(4-methylimidazol-5-yl)methan-1-ol4-(hydroxymethyl)-5-methylimidazoleEINECS 249-740-8EC 249-740-8
데이터베이스 식별자
- CAS
29636-87-1- PubChem CID
- 122433
- DTXSID
DTXSID9067487- EC Number
- 249-740-8
- Nikkaji
- J60.927G
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 48.9 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 76.8
물리화학적 성질
- 녹는점
- 136 °C · 136°C
- 끓는 점
- 389.1 · 389.1±27.0 °C(Predicted)
- 밀도
- 1.231 · 1.231
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO(가열), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 13.62 · 13.62±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 거의 투명함
- 주요 응용
- 소분자 약용
- InChI
- InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)
- InChIKey
- AXJZCJSXNZZMDU-UHFFFAOYSA-N
- SMILES
- C1NC(CO)=C(C)N=1
- LogP
- -0.62 at · -0.62 at 23℃ and pH8.4
- EPA
- 1 H-Imidazole-4-methanol, · 1H-Imidazole-4-methanol, 5-methyl- (29636-87-1)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 4.1% (2 of 49) of reports.
Danger
H302 (79.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 27-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19005
Hazard Classes and CategoriesAcute Tox. 4 (79.6%)
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- HS 번호
- 2933299090
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
- 기존화학 물질
- KE-24289
- Hazard Classifications
- Acute Tox. 4 OralSkin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
용도 및 제조
General Manufacturing Information1H-Imidazole-5-methanol, 4-methyl-: INACTIVE
응용 분야
용도4-Hydroxymethyl-5-methylimidazole is used as an intermediate of Alosetron hydrochloride, a 5-HT3 antagonist used only for the treatment of irritable bowel syndrome (IBS) in women with predominantly severe diarrhoea. As the drug causes ischaemic colitis, a life-threatening condition in which intestinal tissue dies due to lack of blood flow to the colon. Therefore, it is no longer used.
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