기본 정보
- 표준 SMILES
C1CCC2=NCCCN2CC1- InChIKey
GQHTUMJGOHRCHB-UHFFFAOYSA-N- 분자식
- C9H16N2
- 평균 분자량
- 152.24 g/mol
- 단동위원소 질량
- 152.13134851
이름 및 식별자
- 우선 이름
- 1,8-Diazabicyclo(5.4.0)undec-7-ene
- IUPAC
- 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
- 현지명
- 1,8-디아자비사이클로[5.4.0]운덴센-7
- 영어명
- DBU
- 분자식
- C9H16N2
- 분자량
- 152.24
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
6674-22-2- PubChem CID
- 81184
- DTXSID
DTXSID2049424- ChEMBL
CHEMBL1489129- UNII
- H1ILJ6IBUX
- EC Number
- 229-713-7
- Nikkaji
- J39.656G
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 15.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 163
실험 및 물리화학적 성질
Vapor Pressure
0.05 [mmHg]
5.3 [mm Hg] @37.700000000000003 °C
Physical Description
Liquid; Dry Powder
Light yellow liquid with unpleasant odor; [MSDSonline]
Ionization Efficiency
Positive
4.24
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
물리화학적 성질
- 녹는점
- -70 °C · -70 °C
- 끓는 점
- 80 · 80-83 °C0.6 mm Hg(lit.)
- 밀도
- 1.019 g/mL · 1.019 g/mL at 20 °C(lit.)
- 증기압
- 5.3 mm · 5.3 mm Hg ( 37.7 °C)
- 굴절률
- 20 · n20/D 1.523
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 쉽게 용해됨
- 산도 계수 (pKa)
- 13.28 · 13.28±0.20(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색투명~연황색
- 냄새
- 불쾌한 냄새
- 수소이온지수(pH)
- 12.8 · 12.8 (10g/l, H2O, 20℃)
- 폭발한계
- 1.1 · 1.1-6.5%(V)
- 수용성
- 녹는
- BRN
- 508906 · 508906
- 안정성
- 안정적인. 강한 산화제, 산, 산 염화물, 산 무수물과 호환되지 않습니다.
- InChI
- 1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2
- InChIKey
- GQHTUMJGOHRCHB-UHFFFAOYSA-N
- SMILES
- C1CCN2CCCN=C2CC1
- NIST
- 1 · 1,8-diazabicyclo [5.4.0]undec-7-ene(6674-22-2)
- EPA
- 1 · Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- (6674-22-2)
화학적 성질
Colorless to yellow liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 6.2% (48 of 776) of reports.
Danger
H290 (18.3%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 776 reports by companies from 26 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-
Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- 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)
Status: Active Update: 19-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10251
1,8-Diazabicyclo[5.4.0]undec-7-ene: Does not have an individual approval but may be used under an appropriate group standard
안전 및 보호
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
독성 정보
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3267 8/PG 2
- 독성
- LD50 orally in Rabbit: 215 - 681 mg/kg
- HS 번호
- 29339930
- risk_code
- 22-34-52/53-35-40-37-19-11-67
- hazard_code
- C,F
- safety_code
- 26-36/37/39-45-61-27-16
- 포장분류
- II
- 위험 등급
- 8
- 기존화학 물질
- KE-26600
- F 고인화성물질
- 34
- 자연 발화 온도
- 260 °C
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Met. Corr. 1Skin Corr. 1B
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
용도 및 제조
General Manufacturing Information
Plastics Material and Resin Manufacturing
Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-: ACTIVE
응용 분야
개요DBU is a bicyclic amidine base. It is non-nucleophilic, sterically hindered, tertiary amine base in organic chemistry. It is reported to be superior to amine catalyst in Baylis-Hillman reaction.It promotes the methylation reaction of phenols, indoles and benzimidazoles with dimethyl carbonate under mild conditions.
출처Although all commercially available DBU is produced synthetically, it may also be isolated from the sea sponge Niphates digitalis.The biosynthesis of DBU has been proposed to begin with 1,6-hexanedial and 1,3-diaminopropane.
용도DBU may be used:as catalyst for carboxylic acid esterification with dimethyl carbonatein the synthesis of duocarmycin and CC-1065 analogsas catalyst in aza-Michael addition and Knovenegal condensation reactionas base for dehalogenation of halogenated Diels-Alder adducts and the resulting activated 2,4-dienones were subjected to regio- and stereo-directed Michael additions, using Yamamoto′s reagent (CH3Cu · BF3)in a new synthesis of the ABCD ring system of CamptothecinDBU may be used as an catalyst for the dissolution and activation of cellulose by a reversible reaction of its hydroxyl groups with carbon dioxide. This dissolved cellulose system can be derivatized to form cellulose mixed esters.Used in a new synthesis of the ABCD ring system of Camptothecin.
일반 설명We are committed to bringing you Greener Alternative Products, which adhere to one or more of The 12 Principles of Greener Chemistry. This product has been enhanced for catalytic efficiency. Click here for more information.
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