2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-ol

• ChemBase ID: 307723
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1(c2c(OCC1)cccc2)CCO
• Canonical SMILES: OCCN1CCOc2c1cccc2
• InChI: InChI=1S/C10H13NO2/c12-7-5-11-6-8-13-10-4-2-1-3-9(10)11/h1-4,12H,5-8H2
• InChIKey: UAVVNZRSPBOWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanol
• Synonyms: 2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethanol

Database IDs

• CAS Number: 216691-22-4
• MDL Number: MFCD08691657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0619895
• LogD (pH = 7.4): 1.0619915
• Log P: 1.0619915
• Molar Refractivity: 51.2731 cm^3
• Polarizability: 19.401405 Å^3
• Polar Surface Area: 32.7 Å^2