2-(2H-1,3-benzodioxol-5-yl)propane-1,3-diol

• ChemBase ID: 305569
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c12c(ccc(c1)C(CO)CO)OCO2
• Canonical SMILES: OCC(c1ccc2c(c1)OCO2)CO
• InChI: InChI=1S/C10H12O4/c11-4-8(5-12)7-1-2-9-10(3-7)14-6-13-9/h1-3,8,11-12H,4-6H2
• InChIKey: CKDSCAKQBRZWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)propane-1,3-diol
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)propane-1,3-diol
• Synonyms: 2-(3,4-Methylenedioxyphenyl)propane-1,3-diol; Junipediol B

Database IDs

• CAS Number: 144881-19-6

CALCULATED PROPERTIES

• Acid pKa: 15.008731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08764166
• LogD (pH = 7.4): 0.08764165
• Log P: 0.08764166
• Molar Refractivity: 49.6973 cm^3
• Polarizability: 19.518194 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder