3-(3-hydroxypropyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 266923
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(=O)n(c2c(o1)cccc2)CCCO
• Canonical SMILES: OCCCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C10H11NO3/c12-7-3-6-11-8-4-1-2-5-9(8)14-10(11)13/h1-2,4-5,12H,3,6-7H2
• InChIKey: PNPDJORVEQMXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(3-hydroxypropyl)-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD12186729
• PubChem SID: 164322833
• PubChem CID: 43509766

CALCULATED PROPERTIES

• Acid pKa: 15.931671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5655504
• LogD (pH = 7.4): 0.5655504
• Log P: 0.5655504
• Molar Refractivity: 50.5378 cm^3
• Polarizability: 19.478182 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%