기본 정보
- CAS
142253-56-3- 표준 SMILES
CC(C)(C)OC(=O)N1CC(CO)C1- InChIKey
HXRDRJKAEYHOBB-UHFFFAOYSA-N- 분자식
- C9H17NO3
- 평균 분자량
- 187.24 g/mol
- 단동위원소 질량
- 187.1208434
이름 및 식별자
- 우선 이름
- tert-Butyl 3-(hydroxymethyl)azetidine-1-carboxylate
- IUPAC
- tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
- 영어명
- 1-Boc-Azetidine-3-yl-methanol
- 분자식
- C9H17NO3
- 분자량
- 187.24
이름 및 동의어
142253-56-3Tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylateDTXSID10442038RefChem:383331DTXCID80392859805-409-51-Boc-Azetidine-3-yl-methanol1-Boc-azetidine-3-ylmethanol1-BOC-AZETIDINE-3-YL METHANOL1-BOC-3-(HYDROXYMETHYL)AZETIDINEMFCD066561411-AZETIDINECARBOXYLIC ACID, 3-(HYDROXYMETHYL)-, 1,1-DIMETHYLETHYL ESTER
이름 더 보기
EOS-61767Boc-Azetidin-3-ylMethanol1-Boc-3-(hydroxymethyl)az...1-Boc-3-azetidinemethanol,95%1-Boc-3-azetidineMethanol, 95%1-N-Boc-3-hydroxyMethyazetidine
1-(TERT-BUTOXYCARBONYL)-3-AZETIDINEMETHANOL1-BOC-3-AZETIDINEMETHANOL3-hydroxymethylazetidine-1-carboxylic acid tert-butyl esterSCHEMBL72498SCHEMBL447929F2158-15341-Boc-3-Hydroxymethyl-azetidine(1-boc-azetidin-3-yl)-methanol
데이터베이스 식별자
- CAS
142253-56-3- PubChem CID
- 10583745
- DTXSID
DTXSID10442038- EC Number
- 805-409-5
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 49.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 192
물리화학적 성질
- 녹는점
- 55 °C · 55 °C
- 끓는 점
- 268 · 268-273℃
- 밀도
- 1.115 · 1.115
- 인화점
- 117 ° · 117°(243°F)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 디메틸설폭사이드(DMSO)에 용해됩니다.
- 산도 계수 (pKa)
- 14.82 · 14.82±0.10(Predicted)
- 물리적 상태
- powder to lump
- 색상
- 흰색에서 거의 흰색
- InChI
- InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3
- InChIKey
- HXRDRJKAEYHOBB-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CC(CO)C1
화학적 성질
Clear colorless liquid
안전 및 규제
GHS 분류
GHS Classification
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)
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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
안전 데이터
- tsca
- No
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 23-26-37-60
- 위험 등급
- IRRITANT
화학 및 산업
응용 분야
개요1-Boc-Azetidine-3-yl-methanol is a non-cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs). This compound is also a alkyl chain-based PROTAC linker that can be used in the synthesis of PROTACs.
용도It is an intermediate in organic syntheses
상·하류 제품 정보
상류 원료
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