3,4-dihydro-2H-1,4-benzoxazin-2-ylmethanol

• ChemBase ID: 101171
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O1c2c(NCC1CO)cccc2
• Canonical SMILES: OCC1CNc2c(O1)cccc2
• InChI: InChI=1S/C9H11NO2/c11-6-7-5-10-8-3-1-2-4-9(8)12-7/h1-4,7,10-11H,5-6H2
• InChIKey: HDDDVYQKGVCTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-2-ylmethanol
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-2-ylmethanol
• Synonyms: 3,4-dihydro-2H-1,4-benzoxazin-2-ylmethanol

Database IDs

• CAS Number: 82756-74-9
• MDL Number: MFCD06200861
• PubChem SID: 162087895
• PubChem CID: 2795503

CALCULATED PROPERTIES

• Acid pKa: 14.617465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45644274
• LogD (pH = 7.4): 0.48610115
• Log P: 0.48649278
• Molar Refractivity: 46.7085 cm^3
• Polarizability: 17.563383 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%