4,7,13,16,21,24-헥사옥사-1,10-디아자비시클로[8,8,8]헥사콘산

2,2,2-Cryptand

HCID 72801CAS 23978-09-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N
분자식: C18H36N2O6
평균 분자량: 376.5 g/mol
단동위원소 질량: 376.25733687

개요

forms ligands with metal cations; structure

이름 및 식별자

우선 이름: 2,2,2-Cryptand
IUPAC: 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
현지명: 4,7,13,16,21,24-헥사옥사-1,10-디아자비시클로[8,8,8]헥사콘산
영어명: Kryptofix 222
분자식: C18H36N2O6
분자량: 376.49

이름 및 동의어

23978-09-84,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosaneCryptand 222Cryptating agent 222Cryptate 222Ligand 222Cryptofix 222Kriptofix 222Kryptand 222Cryptand C 2222,2,2-CryptandCryptand-222

이름 더 보기

4,7,13,16,21,24-헥사옥사-1,10-디아자비시클로[8,8,8]헥사콘산2,2,2-CRYPTKRYPTOFIX(R) 222ligand222CRYPT-2,2,2

4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane18V22YHN6GNSC-264495DTXSID00178697A-(222)RefChem:508187DTXCID60101188245-962-4

데이터베이스 식별자

CAS: 23978-09-8
PubChem CID: 72801
DTXSID: DTXSID00178697
UNII: 18V22YHN6G
EC Number: 245-962-4
Nikkaji: J49.432A

물성

구조 계산 물성

XLogP: -1
극성 표면적: 61.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 8
회전 가능 결합 수: 0
무거운 원자 수: 26
형식 전하: 0
복잡도: 247

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

SpringerMaterials PropertiesChemical shift

LogP-0.1

Physical DescriptionColorless to light yellow crystals; [EMD MSDS]

물리화학적 성질

녹는점: 68 · 68-71 °C(lit.)
끓는 점: 505.03 °C · 505.03°C (rough estimate)
밀도: 1.1888 · 1.1888 (rough estimate)
굴절률: 1.57 · 1.5700 (estimate)
저장 조건: 2 °C · Store at +2°C to +8°C.
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 7.21 · 7.21±0.20(Predicted)
색상: 흰색에서 황백색까지
수용성: 녹는
BRN: 620282 · 620282
InChI: InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2
InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N
SMILES: N12CCOCCOCCN(CCOCCOCC1)CCOCCOCC2
NIST: 4 · 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane(23978-09-8)

화학적 성질

Colourless crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo8.8.8hexacosane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryIntraperitoneal LD50 (rat) = 110 mg/kg; Intravenous LD50 (rat) = 35 mg/kg; [RTECS] An irritant; [EMD MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: MP4750000
독성: LD50 orally in Rabbit: > 300 - 2000 mg/kg
HS 번호: 2934 99 90
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed as an analytical reagent; [EMD MSDS] Forms ligands with metal cations. [ChemIDplus]

응용 분야

용도Kryptofix 222 is used in the synthesis of hybrid metal-organic salts. It is also an impurity in the preparation of Fludeoxyglucose (D232570), a D-Glucose (G595000) derivative used in the synthesis of sugar nucleotides and oligosaccharides.

상·하류 제품 정보

상류 원료

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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