4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

• ChemBase ID: 14893
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c12c(onc1C(=O)O)CCCC2
• Canonical SMILES: OC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H2,(H,10,11)
• InChIKey: JKHQSWWAHWCDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
• Synonyms: 4,5,6,7-Tetrahydro-benzo[d]isoxazole-3-carboxylic acid; 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid; 4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 90005-77-9
• MDL Number: MFCD03701438
• PubChem SID: 160978200
• PubChem CID: 820561

CALCULATED PROPERTIES

• Acid pKa: 3.8947918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.013144341
• LogD (pH = 7.4): -1.6187024
• Log P: 1.5975723
• Molar Refractivity: 41.8979 cm^3
• Polarizability: 15.255575 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 0.92
• Hydrophobicity(logP): 1.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%