(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-ol

• ChemBase ID: 280730
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c12cc(ccc1OCCCO2)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc2c(c1)OCCCO2)O
• InChI: InChI=1S/C11H14O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7-8,12H,2,5-6H2,1H3/t8-/m0/s1
• InChIKey: SDNQYLFBYVQZOK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
• Synonyms: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

Database IDs

• MDL Number: MFCD09863767
• PubChem SID: 180666261
• PubChem CID: 25324422

CALCULATED PROPERTIES

• Acid pKa: 14.752924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1955633
• LogD (pH = 7.4): 1.1955633
• Log P: 1.1955633
• Molar Refractivity: 53.1155 cm^3
• Polarizability: 20.77703 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%