ethyl 3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride

• ChemBase ID: 14408
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: c12c(ccc(c1)C(CC(=O)OCC)N)OCO2.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-2-15-12(14)6-9(13)8-3-4-10-11(5-8)17-7-16-10;/h3-5,9H,2,6-7,13H2,1H3;1H
• InChIKey: NKQHQIJWIYNEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride
• Synonyms: 3-Amino-3-benzo[1,3]dioxol-5-yl-propionic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD05982931
• PubChem SID: 160977715
• PubChem CID: 2900560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8223562
• LogD (pH = 7.4): -0.34730852
• Log P: 0.9997128
• Molar Refractivity: 60.2702 cm^3
• Polarizability: 24.313786 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false