(S)-tert-부틸4,4-디플루오로-2-(히드록시메틸)-피롤리딘-1-카르복실레이트

tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

HCID 20648576

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 215918-21-1
표준 SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CO
InChIKey: KQLZXWXCBWPDAD-ZETCQYMHSA-N
분자식: C10H17F2NO3
평균 분자량: 237.24 g/mol
단동위원소 질량: 237.11764973

이름 및 식별자

우선 이름: tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
현지명: (S)-tert-부틸4,4-디플루오로-2-(히드록시메틸)-피롤리딘-1-카르복실레이트
영어명: (S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)-pyrrolidine-1-carboxylate
분자식: C10H17F2NO3
분자량: 237.24

이름 및 동의어

215918-21-1tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylateDTXSID00609254RefChem:891744DTXCID80560011993-834-8(S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylateMFCD12755205(S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)-pyrrolidine-1-carboxylatetert-butyl (S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate(S)-1-Boc-4,4-difluoro-2-(hydroxymethyl)pyrrolidineSCHEMBL703952

이름 더 보기

(S)-tert-부틸4,4-디플루오로-2-(히드록시메틸)-피롤리딘-1-카르복실레이트(2S)-N-Boc-4,4-difluoro-L-prolinol1-Pyrrolidinecarboxylic acid, 4,4-difluoro-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S)-

orb3027106(S)-1-BOC-2-(HYDROXYMETHYL)-4,4-DIFLUOROPYRROLIDINEQIA91821AKOS015841243AKOS015950312AS-39661SY097187CS-0036170

데이터베이스 식별자

CAS: 215918-21-1
PubChem CID: 20648576
DTXSID: DTXSID00609254
EC Number: 993-834-8

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 276

물리화학적 성질

끓는 점: 293.4 · 293.4±40.0 °C(Predicted)
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: solid
산도 계수 (pKa): 14.77 · 14.77±0.10(Predicted)
InChI: 1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1
InChIKey: KQLZXWXCBWPDAD-ZETCQYMHSA-N
SMILES: CC(OC(N1CC(F)(F)C[C@H]1CO)=O)(C)C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.