(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

• ChemBase ID: 242765
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12c(OCCC[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1CCCOc2c1cccc2
• InChI: InChI=1S/C10H12O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2/t9-/m1/s1
• InChIKey: OJZWTYXMABCBFG-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
• IUPAC Traditional name: (5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
• Synonyms: (5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

Database IDs

• MDL Number: MFCD21295180
• PubChem SID: 164298675
• PubChem CID: 51412220

CALCULATED PROPERTIES

• Acid pKa: 14.234248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5137893
• LogD (pH = 7.4): 1.5137893
• Log P: 1.5137893
• Molar Refractivity: 46.5483 cm^3
• Polarizability: 18.252422 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%