4,5-dimethyl-3,6-dihydro-2H-1,2-oxazine hydrochloride

• ChemBase ID: 71605
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C1(=C(CONC1)C)C.Cl
• Canonical SMILES: CC1=C(C)CNOC1.Cl
• InChI: InChI=1S/C6H11NO.ClH/c1-5-3-7-8-4-6(5)2;/h7H,3-4H2,1-2H3;1H
• InChIKey: CGDUYOLGPSYAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-3,6-dihydro-2H-1,2-oxazine hydrochloride
• IUPAC Traditional name: 4,5-dimethyl-3,6-dihydro-2H-1,2-oxazine hydrochloride
• Synonyms: 4,5-Dimethyl-3,6-dihydro-2H-1,2-oxazine hydrochloride

Database IDs

• PubChem SID: 162103668
• PubChem CID: 71299900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5576605
• LogD (pH = 7.4): 0.7013757
• Log P: 0.7035537
• Molar Refractivity: 43.5721 cm^3
• Polarizability: 13.029195 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT