2-methyl-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 275093
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1C2C(OC(C1)C)CCCC2
• Canonical SMILES: CC1CNC2C(O1)CCCC2
• InChI: InChI=1S/C9H17NO/c1-7-6-10-8-4-2-3-5-9(8)11-7/h7-10H,2-6H2,1H3
• InChIKey: OBXYMHAJTBIDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2-methyl-octahydro-2H-1,4-benzoxazine
• Synonyms: 2-methyl-octahydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD11652900
• PubChem SID: 164331003
• PubChem CID: 12642246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6138647
• LogD (pH = 7.4): -0.13548431
• Log P: 1.419665
• Molar Refractivity: 44.2701 cm^3
• Polarizability: 18.067194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%