3-[4-(1,3-Benzoxazol-2-yl)piperidino]propanoic acid - ≥95% , CAS No.924869-04-5

CAS: 924869-04-5 Cat. No.: B1043088 Molecular Weight: 274.32 PubChem CID: 18526105

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C2=NC3=CC=CC=C3O2)CCC(=O)O
• IUPAC Name: 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid
• InChIKey: SRSIEKAIKHYKQS-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O3/c18-14(19)7-10-17-8-5-11(6-9-17)15-16-12-3-1-2-4-13(12)20-15/h1-4,11H,5-10H2,(H,18,19)
• Isomeric SMILES: C1CN(CCC1C2=NC3=CC=CC=C3O2)CCC(=O)O
• PubChem CID: 18526105
• Molecular Weight: 274.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Aralkylamines Piperidines Benzenoids Oxazoles Heteroaromatic compounds Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aralkylamine - Piperidine - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic nitrogen compound - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, 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

Chemical and Physical Properties

• Melt Point(°C): 185-187°
• Molecular Weight: 274.310 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 274.132 Da
• Monoisotopic Mass: 274.132 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 342.000
• 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