3,4-dihydro-2H-1,4-benzoxazin-6-ol hydrochloride

• ChemBase ID: 12835
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c12c(OCCN2)ccc(c1)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)NCCO2.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c10-6-1-2-8-7(5-6)9-3-4-11-8;/h1-2,5,9-10H,3-4H2;1H
• InChIKey: GQUONSJRMSKBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-6-ol hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-6-ol hydrochloride
• Synonyms: 3,4-Dihydro-2H-benzo[1,4]oxazin-6-ol hydrochloride

Database IDs

• MDL Number: MFCD07021250
• PubChem SID: 160976142
• PubChem CID: 45074813

CALCULATED PROPERTIES

• Acid pKa: 10.15696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79916406
• LogD (pH = 7.4): 0.81150097
• Log P: 0.8132624
• Molar Refractivity: 42.7269 cm^3
• Polarizability: 15.710725 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false