{2,2,8-trimethyl-1H,2H,4H-pyrido[3,4-d][1,3]oxazin-5-yl}methanol hydrochloride

• ChemBase ID: 183141
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: c12c(COC(N1)(C)C)c(cnc2C)CO.Cl
• Canonical SMILES: OCc1cnc(c2c1COC(N2)(C)C)C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-7-10-9(8(5-14)4-12-7)6-15-11(2,3)13-10;/h4,13-14H,5-6H2,1-3H3;1H
• InChIKey: IXEFSMPAHOENPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,2,8-trimethyl-1H,2H,4H-pyrido[3,4-d][1,3]oxazin-5-yl}methanol hydrochloride
• IUPAC Traditional name: {2,2,8-trimethyl-1H,4H-pyrido[3,4-d][1,3]oxazin-5-yl}methanol hydrochloride

Database IDs

• PubChem SID: 164239051
• PubChem CID: 52993288

CALCULATED PROPERTIES

• Acid pKa: 14.730124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19561005
• LogD (pH = 7.4): -0.11679129
• Log P: -0.11567974
• Molar Refractivity: 59.774 cm^3
• Polarizability: 22.121557 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds