6-methoxy-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 242586
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C12CC(CCC2OCCN1)OC
• Canonical SMILES: COC1CCC2C(C1)NCCO2
• InChI: InChI=1S/C9H17NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h7-10H,2-6H2,1H3
• InChIKey: HQIXYPVUXMMMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-methoxy-octahydro-2H-1,4-benzoxazine
• Synonyms: 6-methoxy-octahydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD23143986
• PubChem SID: 164298496
• PubChem CID: 71757049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6839185
• LogD (pH = 7.4): -1.0457563
• Log P: 0.18670398
• Molar Refractivity: 46.2284 cm^3
• Polarizability: 18.76417 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.347

Product Information

• Purity: 95%