4-(2-하이드록시-프로필)-피페라진-1-카복실산TERT-BUTYL에스테르

1-Boc-4-(3-hydroxypropyl)piperazine

HCID 16217800

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 132710-90-8
표준 SMILES: CC(C)(C)OC(=O)N1CCN(CCCO)CC1
InChIKey: LRYRQGKGCIUVON-UHFFFAOYSA-N
분자식: C12H24N2O3
평균 분자량: 244.33 g/mol
단동위원소 질량: 244.17869263

이름 및 식별자

우선 이름: 1-Boc-4-(3-hydroxypropyl)piperazine
IUPAC: tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate
현지명: 4-(2-하이드록시-프로필)-피페라진-1-카복실산TERT-BUTYL에스테르
영어명: 4-(2-HYDROXY-PROPYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
분자식: C12H24N2O3
분자량: 244.33

이름 및 동의어

1-Boc-4-(3-hydroxypropyl)piperazineRefChem:430091636-723-9132710-90-8TERT-BUTYL 4-(3-HYDROXYPROPYL)PIPERAZINE-1-CARBOXYLATEMFCD067980901-Piperazinecarboxylic acid, 4-(3-hydroxypropyl)-, 1,1-dimethylethyl ester4-(2-HYDROXY-PROPYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERSCHEMBL214593orb3175757SCHEMBL5216019DTXSID30584565

이름 더 보기

4-(2-하이드록시-프로필)-피페라진-1-카복실산TERT-BUTYL에스테르1-Boc-4-(3-hydroxypropyl)piperazine,97%tert-Butyl 4-(2-hydroxypropyl)piperazine-1-carboxylatetert-Butyl 4-(3-hydroxy-propyl)-1-piperazinecarboxylate1,1-Dimethylethyl 4-(3-hydroxypropyl)-1-piperazinecarboxylate4-(2-HYDROXYPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

LRYRQGKGCIUVON-UHFFFAOYSA-NHFA71090AKOS008857305CS-W012736GS-5891SB40810AC-14216SY099191

데이터베이스 식별자

CAS: 132710-90-8
PubChem CID: 16217800
DTXSID: DTXSID30584565
EC Number: 636-723-9

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 53 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 243

물리화학적 성질

녹는점: 73 · 73-77 °C (lit.)
끓는 점: 355.8 · 355.8±37.0 °C(Predicted)
밀도: 1.074 · 1.074±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 15.1 · 15.10±0.10(Predicted)
물리적 상태: 고체
InChI: 1S/C12H24N2O3/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15/h15H,4-10H2,1-3H3
InChIKey: LRYRQGKGCIUVON-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCN(CCCO)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2924297099
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-36/37/39-45
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects