Ticagrelor Acetonide - ≥95% , CAS No.274693-26-4

CAS: 274693-26-4 Cat. No.: A588519 분자식: C₂₆H₃₂F₂N₆O₄S 분자량: 562.63 EC 번호: 682-426-2

GRADE & PURITY ≥95%

Synonyms

2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-difluorophenyl)-cyclopropyl]amino}-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol | 2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-Difluoro

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

동의어

2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-difluorophenyl)-cyclopropyl]amino}-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol | 2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-Difluoro

사양 및 순도

≥95%

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥95%

이름과 식별자

• 정식 스마일: CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C4C3OC(O4)(C)C)OCCO)NC5CC5C6=CC(=C(C=C6)F)F
• IUPAC Name: 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
• InChIKey: WLEOHEIRUFTYCF-FYEBJQQMSA-N
• INCHI: 1S/C26H32F2N6O4S/c1-4-9-39-25-30-23(29-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(31-25)34(33-32-20)18-12-19(36-8-7-35)22-21(18)37-26(2,3)38-22/h5-6,10,14,17-19,21-22,35H,4,7-9,11-12H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1
• 이성체 SMILES: CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)OCCO)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F
• 분자량: 562.63
• Reaxy-Rn: 44955608
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44955608&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Secondary alkylarylamines Ketals Fluorobenzenes Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Aryl fluorides Triazoles Heteroaromatic compounds 1,3-dioxolanes Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aryl thioether - Ketal - Alkylarylthioether - Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Meta-dioxolane - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Secondary amine - Ether - Dialkyl ether - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 용해성: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• 감도: Moisture sensitive
• 녹는점(°C): 52 - 60°C
• 분자량: 562.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 562.217 Da
• Monoisotopic Mass: 562.217 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 852.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1