tert-butyl N-(4-bromobutyl)carbamate

HCID 10868765

노트 반응

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기본 정보

CAS: 164365-88-2
표준 SMILES: CC(C)(C)OC(=O)NCCCCBr
InChIKey: GKGFAEREWWZBKY-UHFFFAOYSA-N
분자식: C9H18BrNO2
평균 분자량: 252.15 g/mol
단동위원소 질량: 251.05209092

이름 및 식별자

우선 이름: tert-butyl N-(4-bromobutyl)carbamate
IUPAC: tert-butyl N-(4-bromobutyl)carbamate
영어명: tert-butyl (4-bromobutyl)carbamate
분자식: C9H18BrNO2
분자량: 252.15

이름 및 동의어

tert-Butyl N-(4-bromobutyl)carbamateRefChem:896121628-851-9164365-88-24-(Boc-amino)butyl bromidetert-butyl (4-bromobutyl)carbamate4-(t-Boc-amino)-1-butyl BromideBoc-NH-C4-BrMFCD06201020CARBAMIC ACID, N-(4-BROMOBUTYL)-, 1,1-DIMETHYLETHYL ESTERtert-butyl(4-bromobutyl)carbamateN-Boc 4-bromobutan-1-amine

이름 더 보기

tert-Butyl (4-bromobutyl)ert-butylN-(4-bromobutyl)carbamate(4-bromo-butyl)-carbamic acid tert-butyl ester4-(BOC-AMINO)BUTYL BROMIDE ISO 9001：2015 REACH4-(Boc-aMino)butyl broMide technical, >=90% (AT)

1,1-dimethylethyl (4-bromobutyl)carbamate4-(Boc-amino) Butyl BromideCarbamic acid, (4-bromobutyl)-, 1,1-dimethylethyl estertert-Butyl 4-bromobutylcarbamateN-(tert-Butoxycarbonyl)-1-bromobutan-4-ylamineAB6564DS-15335SY018080

데이터베이스 식별자

CAS: 164365-88-2
PubChem CID: 10868765
DTXSID: DTXSID60446526
UNII: KWX42DWP3K
EC Number: 628-851-9
Nikkaji: J1.141.088J

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 6
무거운 원자 수: 13
형식 전하: 0
복잡도: 154

물리화학적 성질

끓는 점: 308.8 · 308.8±25.0 °C(Predicted)
밀도: 1.228 · 1.228
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 저융점 고체
산도 계수 (pKa): 12.76 · 12.76±0.46(Predicted)
색상: 흰색에서 연한 노란색
InChI: InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKey: GKGFAEREWWZBKY-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCCCCBr

화학적 성질

Off-White Low Melting Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H318 (97.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesEye Dam. 1 (97.7%)

안전 데이터

wgk: 3
risk_code: 41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도4-(Boc-amino)butyl bromide can be used:For the synthesis of N-Boc-aminoalkoxyphenyl derivatives, precursor to pharmacophore elements for the treatment of glaucoma.For the synthesis of various aloperine derivatives with potential application as anti-HIV agents.For the modification of 4,5,6,7-tetrabromobenzotriazole (TBB) derivatives to generate improved CK2 inhibitors.