기본 정보
- CAS
131180-63-7- 표준 SMILES
Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1- InChIKey
MXIOBZPVLNQGIU-FQEVSTJZSA-N- 분자식
- C21H27NO
- 평균 분자량
- 309.4 g/mol
- 단동위원소 질량
- 309.20926449
이름 및 식별자
- 우선 이름
- (S)-Bis(3,5-dimethylphenyl)(pyrrolidin-2-yl)methanol
- IUPAC
- bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
- 현지명
- (S)-(-)-2-[비스(3,5-디메틸페닐)히드록시메틸]피롤리딘
- 영어명
- (S)-(-)-2-[Bis(3,5-dimethylphenyl)hydroxymethyl]pyrrolidine
- 분자식
- C21H27NO
- 분자량
- 309.45
이름 및 동의어
131180-63-7(S)-Bis(3,5-dimethylphenyl)(pyrrolidin-2-yl)methanolBis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol(S)-(-)-2-[Bis(3,5-dimethylphenyl)hydroxymethyl]pyrrolidineMFCD105669622-Pyrrolidinemethanol, alpha,alpha-bis(3,5-dimethylphenyl)-, (2S)-(S)-alphaalpha-Bis(35-dimethylphenyl)-2-pyrrolidinemethanol(S)-alpha,alpha-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol(S)-|A,|A-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanolSCHEMBL9231480Bis(3,5-dimethylphenyl)[(2S)-pyrrolidin-2-yl]methanolDTXSID50469527
이름 더 보기
(S)-(-)-2-[비스(3,5-디메틸페닐)히드록시메틸]피롤리딘S-Α,Α-bis(3,5-dimethylphenyl)prolineaminol(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol2-Pyrrolidinemethanol, α,α-bis(3,5-dimethylphenyl)-, (2S)-(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol,99%e.e.(S)-α,α-Bis(3,5-diMethylphenyl)-2-pyrrolidineMethanol >=99% (HPLC)
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 32.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 349
물리화학적 성질
- 녹는점
- 98 · 98-101 °C
- 끓는 점
- 488.2 · 488.2±35.0 °C(Predicted)
- 밀도
- 1.068 · 1.068±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 13.7 · 13.70±0.29(Predicted)
- InChI
- InChI=1/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/s3
- InChIKey
- MXIOBZPVLNQGIU-FQEVSTJZSA-N
- SMILES
- C1N[C@H](C(O)(C2C=C(C)C=C(C)C=2)C2C=C(C)C=C(C)C=2)CC1 |&1:2,r|
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 22-50/53
- hazard_code
- Xn,N
- safety_code
- 60-61
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol can be used as: A chiral organocatalyst in the preparation of α-[(phenyl)methyl]thio]alkanal derivatives using aldehydes as starting materials and [(phenyl)methyl]thio]triazole as a sulfur electrophile. A catalyst in the preparation of chiral bipyrazolidin-3-one derivatives by cycloadditions of azomethine imines with α,β-unsaturated aldehydes.
상·하류 제품 정보
하류 제품
공급사26 곳
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
北京绿百草科技发展有限公司010-61136123 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
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