7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

• ChemBase ID: 246362
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12NCCCOc1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)NCCCO2
• InChI: InChI=1S/C10H13NO/c1-8-3-4-10-9(7-8)11-5-2-6-12-10/h3-4,7,11H,2,5-6H2,1H3
• InChIKey: WPJCGUWQRNXXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
• IUPAC Traditional name: 7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
• Synonyms: 7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

Database IDs

• MDL Number: MFCD19374530
• PubChem SID: 164302272
• PubChem CID: 20706247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4304466
• LogD (pH = 7.4): 1.6857456
• Log P: 1.6902089
• Molar Refractivity: 50.6526 cm^3
• Polarizability: 18.706251 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.318

Product Information

• Purity: 95%