octahydro-2H-1,4-benzoxazine

• ChemBase ID: 259531
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1C2C(OCC1)CCCC2
• Canonical SMILES: C1CCC2C(C1)OCCN2
• InChI: InChI=1S/C8H15NO/c1-2-4-8-7(3-1)9-5-6-10-8/h7-9H,1-6H2
• InChIKey: AGYZKRGPZJEWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08273499
• PubChem SID: 164315441
• PubChem CID: 16762484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9666758
• LogD (pH = 7.4): -0.40874705
• Log P: 1.00309
• Molar Refractivity: 39.8513 cm^3
• Polarizability: 16.22448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%