5-(2-aminoethoxy)-2H-1,3-benzodioxole

• ChemBase ID: 263054
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c12cc(ccc1OCO2)OCCN
• Canonical SMILES: NCCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11NO3/c10-3-4-11-7-1-2-8-9(5-7)13-6-12-8/h1-2,5H,3-4,6,10H2
• InChIKey: ZMEQUDXFAHZUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethoxy)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(2-aminoethoxy)-2H-1,3-benzodioxole
• Synonyms: 5-(2-aminoethoxy)-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD09906751
• PubChem SID: 164318964
• PubChem CID: 13221329

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3197737
• LogD (pH = 7.4): -1.214135
• Log P: 0.6418242
• Molar Refractivity: 46.2379 cm^3
• Polarizability: 18.691433 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%