기본 정보
- 표준 SMILES
CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C- InChIKey
RKVHNYJPIXOHRW-UHFFFAOYSA-N- 분자식
- C15H32N3OP
- 평균 분자량
- 301.41 g/mol
- 단동위원소 질량
- 301.22829927
이름 및 식별자
- 우선 이름
- 2-Cyanoethyl tetraisopropylphosphorodiamidite
- IUPAC
- 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile
- 영어명
- 2-Cyanoethyl N,N,N',N'-tetraisopropylphosphorodiamidite
- 분자식
- C15H32N3OP
- 분자량
- 301.41
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
102691-36-1- PubChem CID
- 128153
- DTXSID
DTXSID8075176- UNII
- 8P2H5F3TEA
- EC Number
- 600-337-9
- Nikkaji
- J738.473D
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 39.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 273
물리화학적 성질
- 끓는 점
- 100 °C0.5 · 100 °C0.5 mm Hg(lit.)
- 밀도
- 0.949 g/mL · 0.949 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.470(lit.)
- 인화점
- 141 °F · 141 °F
- 저장 조건
- -20 °C · -20°C
- 용해도
- Acetonitrile (Slightly), Benzene, Chloroform (Sparingly), Methanol (Slightly)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 6.78 · 6.78±0.70(Predicted)
- 색상
- 무색의
- BRN
- 3590103 · 3590103
- 안정성
- 가열되면 폭발함
- InChI
- 1S/C15H32N3OP/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3
- InChIKey
- RKVHNYJPIXOHRW-UHFFFAOYSA-N
- SMILES
- CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C
- LogP
- 4.04 at · 4.04 at 20℃
- EPA
- Phosphorodiamidous acid, tetrakis(1-methylethyl)-, 2-cyanoethyl ester (102691-36-1)
화학적 성질
Clear to Cloudy Colourless Liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H226 (97.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 179 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 01-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25176
Phosphorodiamidous acid, tetrakis(1-methylethyl)-, 2-cyanoethyl ester: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- HS 번호
- 29299000
- risk_code
- 5-36/37/38-42/43-36/38
- hazard_code
- Xi,Xn
- safety_code
- 3-26-36-24/25-23-45-36/37
- 포장분류
- I
- 위험 등급
- 8
- F 고인화성물질
- 10-21-34
- 위험 참고 사항
- Irritant/May Explode on Heating
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Flam. Liq. 3Skin Sens. 1B
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
응용 분야
개요2-Cyanoethyl N,N,N',N'-tetraisopropylphosphorodiamidite is a colorless viscous liquid, which is soluble in most organic solvents. It is a widely used phosphitylating reagent for the preparation of various phosphorylated biomolecules, such as nucleoside carbohydrate conjugates, phospholipids and glycopeptides. In particular, this reagent is highly effective for automated solid-phase DNA/RNA oligonucleotide synthesis. It has shown great utility in the coupling of nucleobases or carbohydrates via their phosphotriesters in the presence of activators such as 1H-tetrazole, in moderate yields under mild conditions.This compound is cheaper and more stable than 2-cyanoethyl N,N-diisopropylchlorophosphorodiamidite (the other commonly used phosphinylating reagent)[1].
용도Reagent for synthesizing phosphitylated nucleotides.1
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