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

• ChemBase ID: 237993
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: O1c2c(NCC1CO)cccc2.Cl
• Canonical SMILES: OCC1CNc2c(O1)cccc2.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c11-6-7-5-10-8-3-1-2-4-9(8)12-7;/h1-4,7,10-11H,5-6H2;1H
• InChIKey: FIKOALZNWHBYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11227231
• PubChem SID: 164293903
• PubChem CID: 60138029

CALCULATED PROPERTIES

• 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
• Acid pKa: 14.617465
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.709

Product Information

• Purity: 95%