Methyl 1-aminocyclohexanoate

HCID 4048819CAS 4507-57-7

기본 정보

표준 SMILES: COC(=O)C1(N)CCCCC1
InChIKey: KRDTUMQGDPZWMF-UHFFFAOYSA-N
분자식: C8H15NO2
평균 분자량: 157.21 g/mol
단동위원소 질량: 157.11027872

이름 및 식별자

우선 이름: Methyl 1-aminocyclohexanoate
IUPAC: methyl 1-aminocyclohexane-1-carboxylate
영어명: Methyl-1-aminocyclohexane carboxylate (free base)
분자식: C8H15NO2
분자량: 157.21

이름 및 동의어

METHYL 1-AMINOCYCLOHEXANOATERefChem:812671802-179-84507-57-7methyl 1-aminocyclohexanecarboxylatemethyl 1-aminocyclohexane-1-carboxylateMFCD08686793ChemDiv2_0032631-aminocyclohexanecarboxylic acid methyl esterCYCLOHEXANECARBOXYLIC ACID, 1-AMINO-, METHYL ESTER, HYDROCHLORIDECyclohexanecarboxylic acid, 1-amino-, methyl esterSCHEMBL240008

이름 더 보기

Methyl 1-AminocyclohexanateMETHYL1-AMINOCYCLOHEXANECARBOXYLATEMethyl-1-aminocyclohexane carboxylat2-aMino-2-Methylcyclohexane-1-carboxylate1-amino-2-methyl-1-cyclohexanecarboxylateMethyl-1-aminocyclohexane carboxylate (free base)Methyl-1-aminocyclohexane carboxylate (free base) USP/EP/BP1-amino-Cyclohexanecarboxylic acid methyl ester (7CI 8CI 9CI ACI)

SCHEMBL8394664DTXSID10398763KRDTUMQGDPZWMF-UHFFFAOYSA-NMETHYL1-AMINOCYCLOHEXANOATEHMS1378E07ALBB-016214methyl 1-amino-cyclohexanecarboxylateSTL122205

데이터베이스 식별자

CAS: 4507-57-7
PubChem CID: 4048819
DTXSID: DTXSID10398763
EC Number: 802-179-8
Nikkaji: J2.180.912H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 150

물리화학적 성질

끓는 점: 209.9 · 209.9±23.0 °C(Predicted)
밀도: 1.047 · 1.047±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 7.19 · 7.19±0.70(Predicted)
InChI: InChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3
InChIKey: KRDTUMQGDPZWMF-UHFFFAOYSA-N
SMILES: C1(N)(C(OC)=O)CCCCC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.