Benzyl 4-isocyanatopiperidine-1-carboxylate

HCID 2776273CAS 220394-91-2

기본 정보

표준 SMILES: O=C=NC1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: JBQXPARAPVCGFW-UHFFFAOYSA-N
분자식: C14H16N2O3
평균 분자량: 260.29 g/mol
단동위원소 질량: 260.11609237

이름 및 식별자

우선 이름: Benzyl 4-isocyanatopiperidine-1-carboxylate
IUPAC: benzyl 4-isocyanatopiperidine-1-carboxylate
영어명: BENZYL 4-ISOCYANATOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE
분자식: C14H16N2O3
분자량: 260.29

이름 및 동의어

benzyl 4-isocyanatopiperidine-1-carboxylateDTXSID80379943RefChem:566690DTXCID90330969220394-91-2BENZYL 4-ISOCYANATOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE1-Cbz-4-isocyanatopiperidineMFCD026819881-Piperidinecarboxylicacid, 4-isocyanato-, phenylmethyl esterBENZYL4-ISOCYANATOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATEphenylmethyl 4-isocyanatopiperidinecarboxylateSCHEMBL2444559

이름 더 보기

BUTTPARK 75\50-494-isocyanato-2-piperidinecarboxylic acid (phenylmethyl) esterBENZYL 4-ISOCYANATOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE ISO 9001：2015 REACH

JBQXPARAPVCGFW-UHFFFAOYSA-N1-Piperidinecarboxylic acid, 4-isocyanato-, phenylmethyl esterSBB054896AKOS023413348AB91771benzyl-4-isocyanatopiperidinecarboxylate4-Isocyanatopiperidine, N-CBZ protectedBS-24987

데이터베이스 식별자

CAS: 220394-91-2
PubChem CID: 2776273
DTXSID: DTXSID80379943
EC Number: 641-318-5
Nikkaji: J1.580.382G

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 59 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 19
형식 전하: 0
복잡도: 339

물리화학적 성질

끓는 점: 185 °C · 185 °C
밀도: 1.196 · 1.196±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
저장 조건: 0 · Store at 0-8 °C
산도 계수 (pKa): 0.49 · 0.490±0.40(predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.