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

• ChemBase ID: 44488
• Molecular Formular: C11H14ClNO4
• Molecular Mass: 259.68616
• Monoisotopic Mass: 259.06113561
• SMILES: C(C(=O)OC)C(c1cc2c(OCO2)cc1)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C11H13NO4.ClH/c1-14-11(13)5-8(12)7-2-3-9-10(4-7)16-6-15-9;/h2-4,8H,5-6,12H2,1H3;1H
• InChIKey: IVKKOAMWYVPZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride
• Synonyms: Methyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD09864841
• PubChem SID: 162049251
• PubChem CID: 43811204

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1791663
• LogD (pH = 7.4): -0.70412177
• Log P: 0.6429049
• Molar Refractivity: 55.5216 cm^3
• Polarizability: 22.481258 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%