6-(하이드록시메틸)모르폴린-3-원 - ≥95% , CAS No.929019-95-4

CAS: 929019-95-4 Cat. No.: M733454 분자식: C₅H₉NO₃ 분자량: 131.13 EC 번호: 884-535-2 PubChem CID: 53401946

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

제품 특성

• ALogP: -1.4

이름과 식별자

• 정식 스마일: C1C(OCC(=O)N1)CO
• IUPAC Name: 6-(hydroxymethyl)morpholin-3-one
• InChIKey: DMELBDGPDOJCTC-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO3/c7-2-4-1-6-5(8)3-9-4/h4,7H,1-3H2,(H,6,8)
• 이성체 SMILES: C1C(OCC(=O)N1)CO
• PubChem CID: 53401946
• 분자량: 131.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Secondary carboxylic acid amides Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

• 분자량: 131.130 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 131.058 Da
• Monoisotopic Mass: 131.058 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 115.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1