Rilmenidine - ≥95% , CAS No.54187-04-1

CAS: 54187-04-1 Cat. No.: R769888 분자식: C₁₀H₁₆N₂O·0.5C₄H₄O₄ 분자량: 238.28 EC 번호: 259-021-0 PubChem CID: 68712

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥95%

제품 특성

• ALogP: 1.2

이름과 식별자

• 정식 스마일: C1CC1C(C2CC2)NC3=NCCO3
• IUPAC Name: N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine
• InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
• INCHI: 1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)
• 이성체 SMILES: C1CC1C(C2CC2)NC3=NCCO3
• WGK 독일: 3
• RTECS: RP7207400
• PubChem CID: 68712
• 분자량: 238.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azolines
      • Subclass Oxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azolines
• Subclass: Oxazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolines
• Alternative Parents: Isoureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxazoline - Isourea - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
• External Descriptors: isourea

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

• 분자량: 180.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 180.126 Da
• Monoisotopic Mass: 180.126 Da
• Topological Polar Surface Area: 33.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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