Triazabicyclodecene
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
5807-14-7- 표준 SMILES
C1CN=C2NCCCN2C1- InChIKey
FVKFHMNJTHKMRX-UHFFFAOYSA-N- 분자식
- C7H13N3
- 평균 분자량
- 139.2 g/mol
- 단동위원소 질량
- 139.11094743
이름 및 식별자
- 우선 이름
- Triazabicyclodecene
- IUPAC
- 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
- 영어명
- 1,5,7-Triazabicyclo[4.4.0]dec-5-ene
- 분자식
- C7H13N3
- 분자량
- 139.2
이름 및 동의어
TriazabicyclodeceneKAF7GN82TMTBD compoundRefChem:9333185807-14-71,5,7-Triazabicyclo[4.4.0]dec-5-ene1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidineHhpp2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine1,3,4,6,7,8-Hexahydro-2H-pyrimido(1,2-a)pyrimidineMFCD00043003
이름 더 보기
TBD1,5,7-TriazabicycL1,5,7-Triazabicylo[4.4.0]dec-5-ene129727
2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro-1,5,7-triazabicyclo(4.4.0)dec-5-ene1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine2H-Pyrimido(1,2-a)pyrimidine, 1,3,4,6,7,8-hexahydro-1,5,7-triazabicyclo [4.4.0]dec-5-ene5,6,7,8-tetrahydro-1H,2H,3H,4H-pyrimidino[1,2-a]1,3-diazaperhydroineTBD; 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine; 1,5,7-Triazabicyclo[4.4.0]deca-5-ene; 1,5,9-Triazabicyclo[4.4.0]dec-9-ene; 2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine;EINECS 227-367-1
데이터베이스 식별자
- CAS
5807-14-7- PubChem CID
- 79873
- DTXSID
DTXSID10206793- ChEBI
CHEBI:94622- UNII
- KAF7GN82TM
- EC Number
- 227-367-1
- Nikkaji
- J218.068E
물성
구조 계산 물성보충 중
- XLogP
- -0.3
- 극성 표면적
- 27.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 153
실험 및 물리화학적 성질
Physical DescriptionLiquid
물리화학적 성질
- 녹는점
- 125 · 125-130 °C(lit.)
- 끓는 점
- 222.3 · 222.3±23.0 °C(Predicted)
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- 1 g/15 · 톨루엔: 가용성1 g/15 mL
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 14.47 · 14.47±0.20(Predicted)
- 색상
- 흰색에서 거의 흰색
- 수용성
- acetonitrile: solubleethanol: solubleorganic solvents: solublewater: soluble
- BRN
- 3242 · 3242
- InChI
- InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
- InChIKey
- FVKFHMNJTHKMRX-UHFFFAOYSA-N
- SMILES
- C12=NCCCN1CCCN2
화학적 성질
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 27.7% (18 of 65) of reports.
Danger
H314 (72.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 6 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 18 of 65 reports by companies.；There are 5 notifications provided by 47 of 65 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 05-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25177
Hazard Classes and CategoriesSkin Corr. 1A (72.3%)
규제 정보
Regulatory Information
2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
화학 및 산업
용도 및 제조
U.S. Production2023: 31,845 lb；2022: <50,000 lb；2021: <50,000 lb；2020: <50,000 lb
Industry UsesCatalyst
General Manufacturing Information
Paint and Coating Manufacturing
2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro-: ACTIVE
응용 분야
개요1,5,7-Triazabicyclo[4.4.0]dec-5-ene (TBD) is a bicyclic guanidine that has found extensive application in organic chemistry, notably as a powerful catalyst for polymer synthesis and recycling, CO2 utilization, and carboxylic acid derivative synthesis. Bearing both a nucleophilic nitrogen and an electrophilic NH group, TBD is a multifunctional reagent. It can serve as an organic superbase, an acyl transfer reagent, and a hydrogen bonding activator. It is an excellent catalyst for Michael and Michael-type reactions. The readily available organocatalyst 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) was used for the rapid synthesis of 3-hydroxyisoindolin-1-ones from 3-alkylidenephthalides[1-2].
용도1,5,7-Triazabicyclo[4.4.0]dec-5-ene may be used as organocatalyst for aminolysis of esters. It may be used as catalyst for direct addition of P(O)-H bonds (dialkyl phosphites and diphenyl phosphonite) across various activated alkenes. Polymer supported 1,5,7-triazabicyclo[4.4.0]dec-5-ene (PTBD) was used as a base and a reagent scavenger for the synthesis of aryl ethers from phenols and alkyl or aryl halides.
일반 설명1,5,7-Triazabicyclo[4.4.0]dec-5-ene, a bicyclic guanidine base, has been found to be an excellent catalyst for Michael and Michael-type reactions. It forms 1:1 complex with lasalocid acid and crystal structure of the complex has been studied by X-ray diffraction, FT-IR spectroscopy and 1H NMR.
상·하류 제품 정보
상류 원료
관련 반응
100건
화합물 노트
불러오는 중…