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

• ChemBase ID: 305717
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c12c(ccc(c1)CC(CO)O)OCO2
• Canonical SMILES: OCC(Cc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2
• InChIKey: FYDVPEVHFUBOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7154-01-0

CALCULATED PROPERTIES

• Acid pKa: 14.194248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4874558
• LogD (pH = 7.4): 0.4874557
• Log P: 0.4874558
• Molar Refractivity: 49.3583 cm^3
• Polarizability: 19.520283 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder