기본 정보
- CAS
114214-69-6- 표준 SMILES
CC(C)(C)OC(=O)N1CCC(CO)C1- InChIKey
HKIGXXRMJFUUKV-UHFFFAOYSA-N- 분자식
- C10H19NO3
- 평균 분자량
- 201.26 g/mol
- 단동위원소 질량
- 201.13649347
이름 및 식별자
- 우선 이름
- tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
- IUPAC
- tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
- 현지명
- 1-Boc-3-히드록시메틸피롤리딘
- 영어명
- 1-Boc-3-hydroxymethylpyrrolidine
- 분자식
- C10H19NO3
- 분자량
- 201.26
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
114214-69-6- PubChem CID
- 5237175
- DTXSID
DTXSID60412261- EC Number
- 805-026-3
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 49.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 210
물리화학적 성질
- 끓는 점
- 285 · 285-291℃
- 밀도
- 1.089 · 1.089
- 굴절률
- 1.468 to · 1.4680 to 1.4720
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 14.93 · 14.93±0.10(Predicted)
- 색상
- Colorless to Light orange to Yellow
- InChI
- InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3
- InChIKey
- HKIGXXRMJFUUKV-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(CO)C1
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Danger
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H400 (25%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (25%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;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
안전 데이터
- wgk
- 3
- ridadr
- 2811
- HS 번호
- 2933998090
- risk_code
- 25-50
- hazard_code
- Xi,N,T
- safety_code
- 24/25-61-45
- 포장분류
- Ⅲ
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도1-Boc-3-hydroxymethylpyrrolidine is an intermediate of SR 9009 (S684255). SR 9009 is a synthetic REV-ERB agonist that regulates circadian behavior and metabolism; has potential use in the treatment of sleep disorders and metabolic diseases.
상·하류 제품 정보
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하류 제품
공급사100 곳
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