4-피페라진-1-일메틸-벤조산메틸에스테르

Methyl 4-[(piperazin-1-yl)methyl]benzoate

HCID 7018627CAS 86620-81-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(CN2CCNCC2)cc1
InChIKey: XJIVYTXCTMWGLR-UHFFFAOYSA-N
분자식: C13H18N2O2
평균 분자량: 234.29 g/mol
단동위원소 질량: 234.13682782

이름 및 식별자

우선 이름: Methyl 4-[(piperazin-1-yl)methyl]benzoate
IUPAC: methyl 4-(piperazin-1-ylmethyl)benzoate
현지명: 4-피페라진-1-일메틸-벤조산메틸에스테르
영어명: 4-PIPERAZIN-1-YLMETHYL-BENZOIC ACID METHYL ESTER
분자식: C13H18N2O2
분자량: 234.29

이름 및 동의어

methyl 4-[(piperazin-1-yl)methyl]benzoatemethyl 4-((piperazin-1-yl)methyl)benzoateRefChem:815805888-933-7methyl 4-piperazin-1-ylmethylbenzoate86620-81-7methyl 4-(piperazin-1-ylmethyl)benzoate4-Piperazin-1-ylmethyl-benzoic acid methyl esterMFCD05861650methyl 4-(piperazinylmethyl)benzoatemethyl 4-((piperazin-1-yl)methyl) benzoateorb3176506

이름 더 보기

4-피페라진-1-일메틸-벤조산메틸에스테르AKOS B022240ART-CHEM-BB B022240Imatinib Intermediate 44-(1-PIPERAZYLMETHYL)-BENZOIC ACID METHYL ACID4-(1-PIPERIYL METHYL) BENZOIC ACID METHYL ESTER4-(1-PIPERAZIYL METHYL) BENZOIC ACID METHYL ESTER4-(1-PIPERAZINYL METHYL) BENZOIC ACID METHYL ESTER

SCHEMBL3569140DTXSID50427001XJIVYTXCTMWGLR-UHFFFAOYSA-NSBB022593STK349881AKOS000311508methyl 4-piperazine-1-ylmethylbenzoateDS-0205

데이터베이스 식별자

CAS: 86620-81-7
PubChem CID: 7018627
DTXSID: DTXSID50427001
EC Number: 888-933-7

물성

구조 계산 물성

XLogP: 1
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 244

물리화학적 성질

끓는 점: 355.6 · 355.6±32.0 °C(Predicted)
밀도: 1.117 · 1.117±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 9.08 · 9.08±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.