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

• ChemBase ID: 37978
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c2c(no1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1onc2c1CCCC2
• InChI: InChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-4H2,(H,10,11)
• InChIKey: RZZGDFMRRLFKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxylic acid
• Synonyms: 4,5,6,7-Tetrahydro-2,1-benzisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 261350-47-4
• MDL Number: MFCD10566736
• PubChem SID: 161001285
• PubChem CID: 15880725

CALCULATED PROPERTIES

• Acid pKa: 2.9717937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.247046
• LogD (pH = 7.4): -2.236347
• Log P: 1.2415454
• Molar Refractivity: 41.6921 cm^3
• Polarizability: 15.252509 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false