1-BOC-3-메틸아미노아제티딘

tert-Butyl 3-(methylamino)azetidine-1-carboxylate

HCID 23153172

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 454703-20-9
표준 SMILES: CNC1CN(C(=O)OC(C)(C)C)C1
InChIKey: CHRBSEYIEDTNSC-UHFFFAOYSA-N
분자식: C9H18N2O2
평균 분자량: 186.25 g/mol
단동위원소 질량: 186.13682782

이름 및 식별자

우선 이름: tert-Butyl 3-(methylamino)azetidine-1-carboxylate
IUPAC: tert-butyl 3-(methylamino)azetidine-1-carboxylate
현지명: 1-BOC-3-메틸아미노아제티딘
영어명: 1-BOC-3-METHYLAMINOAZETIDINE
분자식: C9H18N2O2
분자량: 186.25

이름 및 동의어

454703-20-9TERT-BUTYL 3-(METHYLAMINO)AZETIDINE-1-CARBOXYLATEDTXSID10963394RefChem:893132DTXCID201391145823-039-21-boc-3-(methylamino)azetidine1-Boc-3-methylaminoazetidineMFCD080619621-Azetidinecarboxylic acid, 3-(methylamino)-, 1,1-dimethylethyl ester3-Methylamino-azetidine-1-carboxylic acid tert-butyl ester1-Azetidinecarboxylicacid, 3-(methylamino)-, 1,1-dimethylethyl ester

이름 더 보기

1-BOC-3-메틸아미노아제티딘1-Boc-3-methylaminoazetine1-Boc-3-(MethylaMino)azet...1-Boc-3-methylaminoazatidine, HCl1-Boc-3-(methylamino)azetidine,95%tert-butyl3-(methylamino)azetidine

1-Boc-3-(methylamino)azetidine HCl1-Boc-3-methylaminoazatidine hydrochloride3-(methylamino)-1-azetidinecarboxylic acid tert-butyl esterSCHEMBL2279078CHEMBL4526096CHRBSEYIEDTNSC-UHFFFAOYSA-NBOC-3-methylaMINOAZETIDINE HClAKOS005258630

데이터베이스 식별자

CAS: 454703-20-9
PubChem CID: 23153172
DTXSID: DTXSID10963394
ChEMBL: CHEMBL4526096
EC Number: 823-039-2

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 41.6 Å²
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

끓는 점: 249 ℃ · 249℃
밀도: 1.04 · 1.04
인화점: 105 ℃ · 105℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 9.23 · 9.23±0.20(Predicted)
물리적 상태: 액체
색상: 무색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7,10H,5-6H2,1-4H3
InChIKey: CHRBSEYIEDTNSC-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(NC)C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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 CategoriesAcute Tox. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)

안전 데이터

ridadr: 2810
HS 번호: 2933998090
risk_code: 25-50
hazard_code: T,N
safety_code: 45-61
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects