2-(2-Phenyl-1,3-benzoxazol-5-yl)propanoic acid

HCID 39939

Notes Reactions

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Basic information

CAS: 51234-26-5
Standard SMILES: CC(C(=O)O)c1ccc2oc(-c3ccccc3)nc2c1
InChIKey: KIUPORFCHKEHRJ-UHFFFAOYSA-N
Molecular formula: C16H13NO3
Average molar mass: 267.28 g/mol
Monoisotopic mass: 267.08954328

Names & identifiers

Preferred name: 2-(2-Phenyl-1,3-benzoxazol-5-yl)propanoic acid
IUPAC: 2-(2-phenyl-1,3-benzoxazol-5-yl)propanoic acid

Names & synonyms

2-(2-phenyl-1,3-benzoxazol-5-yl)propanoic acid51234-26-5DTXSID40965503RefChem:1060934DTXCID7013931722-Phenyl-alpha-methyl-5-benzoxazoleacetic acidBRN 10821545-BENZOXAZOLEACETIC ACID, alpha-METHYL-2-PHENYL-SCHEMBL9706321

Database identifiers

CAS: 51234-26-5
PubChem CID: 39939
DTXSID: DTXSID40965503
Nikkaji: J67.874K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 354

Related reactions

1 records

New reaction record

HRID 2136182As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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