CAS 43064-12-6 4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride (HCID 2723860)

기본 정보

CAS: 43064-12-6
표준 SMILES: C1=C(c2ccccc2)CCNC1.Cl
InChIKey: POGWXTJNUCZEPR-UHFFFAOYSA-N
분자식: C11H14ClN
평균 분자량: 195.69 g/mol
단동위원소 질량: 195.08147713

이름 및 식별자

우선 이름: 4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride
IUPAC: 4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride
영어명: 4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride
분자식: C11H14ClN
분자량: 195.69

이름 및 동의어

4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride43064-12-6EINECS 256-071-5DTXSID30195670Pyridine, 1,2,3,6-tetrahydro-4-phenyl-, hydrochloride (1:1)RefChem:526305DTXCID70118161256-071-51,2,3,6-Tetrahydro-4-phenylpyridine HydrochlorideMFCD000127524-phenyl-1,2,3,6-tetrahydropyridine;hydrochloridePyridine, 1,2,3,6-tetrahydro-4-phenyl-, hydrochloride

이름 더 보기

4-Phenyl-1TIMTEC-BB SBB0035896-tetrahydropyridine hydrochloride4-PHENYL-1,2,3,6-TELRAHYDROPYRIDINE4-Phenyl-1,2,3,6-tetrahydroxpyridine4-Phenyl-1,2,3,6-tetrahydropyridine NCl4-(1-cyclohex-3-enyl)pyridine hydrochloride

CHEMBL19018024-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE HCL4-phenyl-1,2,5,6-tetrahydropyridine, chlorideLE568W6SJVMLS001047252SCHEMBL446973STR04870SBB003589

데이터베이스 식별자

CAS: 43064-12-6
PubChem CID: 2723860
DTXSID: DTXSID30195670
ChEMBL: CHEMBL1901802
UNII: LE568W6SJV
EC Number: 256-071-5

물성

구조 계산 물성

극성 표면적: 12 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 166

실험 및 물리화학적 성질

Solubility24.9 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 202 · 202-203.5 °C(lit.)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 녹는
안정성: 흡습성
InChI: 1S/C11H13N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-6,12H,7-9H2;1H
InChIKey: POGWXTJNUCZEPR-UHFFFAOYSA-N
SMILES: Cl[H].C1CC(=CCN1)c2ccccc2

화학적 성질

light brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (97.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29333990
risk_code: 23/24/25-40-20/21/22
hazard_code: T,Xn
safety_code: 28-36/37/39-38-45-28A-36
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralCarc. 2
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

일반 설명4-Phenyl-1,2,3,6-tetrahydropyridine fragment containing benzamide derivatives have been prepared. Presence of the 4-phenyl-1,2,3,6-tetrahydropyridine fragment improves the inhibitory potential of benzamide analogs against poly(ADP-ribose) polymerase-1 (PARP-1).