1-amino-3-(2H-1,3-benzodioxol-5-yloxy)propan-2-ol

• ChemBase ID: 113518
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c12cc(OCC(O)CN)ccc1OCO2
• Canonical SMILES: NCC(COc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C10H13NO4/c11-4-7(12)5-13-8-1-2-9-10(3-8)15-6-14-9/h1-3,7,12H,4-6,11H2
• InChIKey: MBLWJNKJEZAIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2H-1,3-benzodioxol-5-yloxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2H-1,3-benzodioxol-5-yloxy)propan-2-ol
• Synonyms: 1-amino-3-(2H-1,3-benzodioxol-5-yloxy)propan-2-ol; 1-Amino-3-(1,3-benzodioxol-5-yloxy)propan-2-ol

Database IDs

• MDL Number: MFCD04215050
• PubChem SID: 162098009
• PubChem CID: 2770892

CALCULATED PROPERTIES

• Acid pKa: 14.095946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9559715
• LogD (pH = 7.4): -1.881381
• Log P: 0.011489267
• Molar Refractivity: 52.2004 cm^3
• Polarizability: 21.179304 Å^3
• Polar Surface Area: 73.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Partition Coefficient: 0.078
• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%; 95+%