4-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 248209
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N1(C(=O)COc2c1cccc2)CCO
• Canonical SMILES: OCCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H11NO3/c12-6-5-11-8-3-1-2-4-9(8)14-7-10(11)13/h1-4,12H,5-7H2
• InChIKey: NNYIPVLLUOYQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-(2-hydroxyethyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 4-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD12186710
• PubChem SID: 164304119
• PubChem CID: 43509742

CALCULATED PROPERTIES

• Acid pKa: 15.559537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.071422
• LogD (pH = 7.4): -0.071422
• Log P: -0.071422
• Molar Refractivity: 50.2333 cm^3
• Polarizability: 19.485891 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%