기본 정보
- CAS
16858-02-9- 표준 SMILES
c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1- InChIKey
CVRXLMUYFMERMJ-UHFFFAOYSA-N- 분자식
- C26H28N6
- 평균 분자량
- 424.5 g/mol
- 단동위원소 질량
- 424.23754492
개요
N,N,N',N'-tetrakis(2-pyridylmethyl)ethylenediamine is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups. It has a role as a copper chelator, a chelator and an apoptosis inducer. It is a member of pyridines, a N-substituted diamine and a tertiary amino compound. It is functionally related to an ethylenediamine.
이름 및 식별자
- 우선 이름
- N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
- IUPAC
- N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine
- 영어명
- TPEN
- 분자식
- C26H28N6
- 분자량
- 424.54
이름 및 동의어
TPEN16858-02-9N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamineTPEDA1,2-Ethanediamine, N,N,N',N'-tetrakis(2-pyridinylmethyl)-R9PTU1U29IDTXSID50168583CHEBI:882171,2-Ethanediamine, N,N,N',N'-tetrakis(2-pyridinylmethyl)-, (OC-6-11)-RefChem:822045DTXCID9091074605-520-7
이름 더 보기
CS-960TPEN, >=98%TPEN/CH63857TPEN (TPEDA)TPEN, 10 mM in DMSOTPEN ISO 9001：2015 REACHTPEN, Metal ion chelatorTPEN - CAS 16858-02-9 - Calbiochem
N1,N1,N2,N2-Tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamineMFCD00036918N,N,N',N'-tetrakis(2-pyridylmethyl)ethane-1,2-diamineN,N,N',N'-Tetrakis(2-pyridyl-methyl)ethylenediamineN,N,N',N'-Tetrakis(2-pyridinylmethyl)-1,2-ethanediamineN,N,N',N'-Tetrakis(2-pyridylmethyl)-1,2-ethylenediamineN,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamineHY-100202
데이터베이스 식별자
- CAS
16858-02-9- PubChem CID
- 5519
- DTXSID
DTXSID50168583- ChEMBL
CHEMBL1472575- ChEBI
CHEBI:88217- UNII
- R9PTU1U29I
- EC Number
- 605-520-7
- Nikkaji
- J465.843D
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 58 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 419
물리화학적 성질
- 녹는점
- 110 · 110-112 °C
- 끓는 점
- 530.56 °C · 530.56°C (rough estimate)
- 밀도
- 1.3893 · 1.3893 (rough estimate)
- 굴절률
- 1.457 · 1.4570 (estimate)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- DMSO에 용해됩니다(최대 10mg/ml).
- 산도 계수 (pKa)
- 5.19 · 5.19±0.12(Predicted)
- 물리적 상태
- 황갈색 고체
- 색상
- 황백색 또는 황갈색
- BRN
- 4211982 · 4211982
- 안정성
- 2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 용액은 -20°C에서 최대 3개월 동안 보관할 수 있습니다.
- InChI
- InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2
- InChIKey
- CVRXLMUYFMERMJ-UHFFFAOYSA-N
- SMILES
- C(N(CC1=NC=CC=C1)CC1=NC=CC=C1)CN(CC1=NC=CC=C1)CC1=NC=CC=C1
화학적 성질
Colourless Crystals
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29333990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- F 고인화성물질
- 8-10-23
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Drugs that inhibit cholinesterases. The neurotransmitter ACETYLCHOLINE is rapidly hydrolyzed, and thereby inactivated, by cholinesterases. When cholinesterases are inhibited, the action of endogenously released acetylcholine at cholinergic synapses is potentiated. Cholinesterase inhibitors are widely used clinically for their potentiation of cholinergic inputs to the gastrointestinal tract and urinary bladder, the eye, and skeletal muscles; they are also used for their effects on the heart and the central nervous system.
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추가 설명
정의ChEBI: An N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups.
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