1-amino-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethoxy)propan-2-ol

• ChemBase ID: 113517
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: O1c2c(OCC1COCC(O)CN)cccc2
• Canonical SMILES: NCC(COCC1COc2c(O1)cccc2)O
• InChI: InChI=1S/C12H17NO4/c13-5-9(14)6-15-7-10-8-16-11-3-1-2-4-12(11)17-10/h1-4,9-10,14H,5-8,13H2
• InChIKey: VANWZYWOPRCZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethoxy)propan-2-ol
• Synonyms: 1-Amino-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethoxy)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD04426765
• PubChem SID: 162098008
• PubChem CID: 2770889

CALCULATED PROPERTIES

• Acid pKa: 14.114987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9187539
• LogD (pH = 7.4): -2.0018375
• Log P: 0.07185115
• Molar Refractivity: 61.6414 cm^3
• Polarizability: 24.863337 Å^3
• Polar Surface Area: 73.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.014

Product Information

• Purity: 95+%
• Salt Data: HCl