(S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine - ≥99% , CAS No.118949-61-4

CAS: 118949-61-4 Cat. No.: S115669 Molecular Weight: 301.38 Beilstein Registry Number: 5824976 EC Number: 601-576-1

GRADE & PURITY ≥99%

Synonyms

AC-27872 | NCGC00176916-01 | Q27275055 | D70583 | 2,6-bis[(4s)-(-)isopropyl-2-oxazolin-2-yl]pyridine | Pyridine, 2,6-bis((4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl)- | AS-69835 | rel-2,6-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine | CCG-45834 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-27872 | NCGC00176916-01 | Q27275055 | D70583 | 2, 6-bis[(4s)-(-)isopropyl-2-oxazolin-2-yl]pyridine | Pyridine, 2, 6-bis((4S)-4, 5-dihydro-4-(1-methylethyl)-2-oxazolyl)- | AS-69835 | rel-2, 6-Bis((S)-4-isopropyl-4, 5-dihydrooxazol-2-yl)pyridine | CCG-45834 |

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504759865
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759865
• Canonical Smiles: CC(C)C1COC(=N1)C2=NC(=CC=C2)C3=NC(CO3)C(C)C
• IUPAC Name: (4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
• InChIKey: CSGQGLBCAHGJDR-HUUCEWRRSA-N
• INCHI: 1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1
• Isomeric SMILES: CC(C)[C@H]1COC(=N1)C2=NC(=CC=C2)C3=N[C@H](CO3)C(C)C
• WGK Germany: 3
• Molecular Weight: 301.38
• Beilstein: 5824976
• Reaxy-Rn: 16265984
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16265984&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Oxazolines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Oxazoline - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Specific Rotation[α]: -120° (C=1,CH2Cl2)
• Melt Point(°C): 153-157°C
• Molecular Weight: 301.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 301.179 Da
• Monoisotopic Mass: 301.179 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 419.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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