4-[(4-메틸피페라진-1-일)메틸]벤조산이염산염
4-((4-Methyl-1-piperazinyl)methyl)benzoic acid dihydrochloride
기본 정보
- CAS
106261-49-8- 표준 SMILES
CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.Cl.Cl- InChIKey
ISHROKOWRJDOSN-UHFFFAOYSA-N- 분자식
- C13H20Cl2N2O2
- 평균 분자량
- 307.21 g/mol
- 단동위원소 질량
- 306.0901833
이름 및 식별자
- 우선 이름
- 4-((4-Methyl-1-piperazinyl)methyl)benzoic acid dihydrochloride
- IUPAC
- 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
- 현지명
- 4-[(4-메틸피페라진-1-일)메틸]벤조산이염산염
- 영어명
- 4-[(4-Methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride
- 분자식
- C13H20Cl2N2O2
- 분자량
- 307.22
이름 및 동의어
106261-49-84-[(4-methylpiperazin-1-yl)methyl]benzoic Acid Dihydrochloride4-((4-methylpiperazin-1-yl)methyl)benzoic acid dihydrochloride4-(4-Methylpiperazinomethyl)benzoic Acid DihydrochlorideDJ6E7RG2D94-[(4-Methyl-1-piperazinyl)methyl]benzoic Acid DihydrochlorideDTXSID00438349EC 600-728-44-((4-Methyl-1-piperazinyl)methyl)-benzoic acid dihydrochloride4-((4-Methyl-1-piperazinyl)methyl)benzoic acid dihydrochlorideBenzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-, dihydrochloride4-((4-METHYLPIPERAZINYL)METHYL)BENZOIC ACID DIHYDROCHLORIDE
이름 더 보기
4-[(4-메틸피페라진-1-일)메틸]벤조산이염산염4-[(4-METHYLPIPERAZIN-1-YL)METHYL]BENZOIC ACID DIHYDROCHLORIDE HEMIHYDRATEbenzoic acid dihydrochloride4-(4-Methyl piperizino methyl) benzoic acid dihydrochlorideImamic acidImatinib Imp.S DiHClImatinib Intermediate 2IMatinib Carboxylic IMpurityIMatinib Mesylate InterMediate4-(4-Methylpiperzinomethyl)benzoic acid.2HCl
BENZOIC ACID, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-, DIHYDROCHLORIDEBENZOIC ACID, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-, HYDROCHLORIDE (1:2)RefChem:509524DTXCID10389171600-728-4MFCD077728674-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride4-(4-Methylpiperazinomethyl)benzoic Acid, Dihydrochloride
데이터베이스 식별자
- CAS
106261-49-8- PubChem CID
- 10335346
- DTXSID
DTXSID00438349- UNII
- DJ6E7RG2D9
- EC Number
- 600-728-4
물성
구조 계산 물성
- 극성 표면적
- 43.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 254
물리화학적 성질
- 녹는점
- 305 · 305-307°C
- 저장 조건
- Inert atmosphere,Room Temperature
- 수용성
- 물에 용해됨
- 용해도
- Methanol (Slightly, Heated), Water (Slightly)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 거의 흰색
- 안정성
- 흡습성
- InChI
- InChI=1S/C13H18N2O2.2ClH.H2O/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H;1H2
- InChIKey
- ISHROKOWRJDOSN-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C=C1)CN1CCN(CC1)C.Cl.Cl.O
- LogP
- 0.6 · 0.6
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (1 of 14) of reports.
Danger
H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 14 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride (EC: 600-728-4)
Hazard Classes and CategoriesAcute Tox. 4 (92.9%)
안전 데이터
- HS 번호
- 2933.59.8000
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 22-26-36/37/39
화학 및 산업
응용 분야
용도4-(4-Methylpiperazinomethyl)benzoic Acid, Dihydrochloride (cas# 106261-49-8) is a compound useful in organic synthesis.
관련 반응
6건
화합물 노트
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