2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 182881
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(n[nH]c(c1)c1cc2c(OCCO2)cc1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H14N2O3/c20-15-4-2-1-3-12(15)14-10-13(18-19-14)11-5-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,20H,7-8H2,(H,18,19)
• InChIKey: BHAIJGZQJXALAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]phenol

Database IDs

• PubChem SID: 164238791
• PubChem CID: 5742561

CALCULATED PROPERTIES

• Acid pKa: 9.071913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0871086
• LogD (pH = 7.4): 3.078213
• Log P: 3.087299
• Molar Refractivity: 82.4616 cm^3
• Polarizability: 33.968727 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds