1-(N-Boc-아미노메틸)-4-(아미노메틸)벤젠

tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate

HCID 3354775CAS 108468-00-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)NCc1ccc(CN)cc1
InChIKey: NUANLVJLUYWSER-UHFFFAOYSA-N
분자식: C13H20N2O2
평균 분자량: 236.31 g/mol
단동위원소 질량: 236.15247788

이름 및 식별자

우선 이름: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
IUPAC: tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
현지명: 1-(N-Boc-아미노메틸)-4-(아미노메틸)벤젠
영어명: 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene
분자식: C13H20N2O2
분자량: 236.31

이름 및 동의어

Tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamatetert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamatetert-butyl N-((4-(aminomethyl)phenyl)methyl)carbamateRefChem:895049628-429-41-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-4tert-butyl 4-(aminomethyl)benzylcarbamateTERT-BUTYL N-[4-(AMINOMETHYL)BENZYL]CARBAMATEMFCD02683058tert-Butyl N-[4-(aminomethyl)benzyl] carbamateN-mono(Boc)-p-xylylenediamine

이름 더 보기

1-(N-Boc-아미노메틸)-4-(아미노메틸)벤젠4-(Boc-aMinoMethyl)benzylaMine1-(N-BOC-AMINOMETHYL)-4-(AMINOMETHYL) BE1-(N-BOC-AMINOMETHYL)-3-(AMINOMETHYL)BENZENE4-(tert-Butoxycarbonylaminomethyl)benzylamine1-(N-Boc-aMinoMethyl)-4-(aMinoMethyl)benzene 95%

DTXSID70391730N-Boc-4-(aminomethyl)benzylamineAKOS010142082DS-10915SY0331884-(N-tert-butoxycarbonylaminomethyl)benzylamineN-{[4-(aminomethyl)phenyl]methyl}(tert-butoxy)carboxamideN-Boc-p-xylylenediamine

데이터베이스 식별자

CAS: 108468-00-4
PubChem CID: 3354775
DTXSID: DTXSID70391730
EC Number: 628-429-4
Nikkaji: J1.133.168H

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 64.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 240

물리화학적 성질

녹는점: 64 · 64-68 °C (lit.)
끓는 점: 250 °C · 250 °C(lit.)
밀도: 1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.523(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 12.29 · 12.29±0.46(Predicted)
색상: 흰색에서 약간 노란색-분홍색 또는 베이지색
InChI: 1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey: NUANLVJLUYWSER-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1ccc(CN)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29215990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene may be used for the synthesis of: oligomeric thioureas bipyrrole-based[2]catenanemodel receptors for dicarboxylates and monosaccharides

일반 설명1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene is a protected amine.