ethyl 3-amino-3-[3-methoxy-4-(propan-2-yloxy)phenyl]propanoate hydrochloride

• ChemBase ID: 35880
• Molecular Formular: C15H24ClNO4
• Molecular Mass: 317.80836
• Monoisotopic Mass: 317.13938593
• SMILES: C(C(=O)OCC)C(c1cc(c(OC(C)C)cc1)OC)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc(c(c1)OC)OC(C)C)N.Cl
• InChI: InChI=1S/C15H23NO4.ClH/c1-5-19-15(17)9-12(16)11-6-7-13(20-10(2)3)14(8-11)18-4;/h6-8,10,12H,5,9,16H2,1-4H3;1H
• InChIKey: JOVBWCGBPCIKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-[3-methoxy-4-(propan-2-yloxy)phenyl]propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-(4-isopropoxy-3-methoxyphenyl)propanoate hydrochloride
• Synonyms: Ethyl 3-amino-3-(4-isopropoxy-3-methoxyphenyl)-propanoate hydrochloride

Database IDs

• MDL Number: MFCD12027412
• PubChem SID: 160999187
• PubChem CID: 46736978

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.996293
• LogD (pH = 7.4): 0.46585235
• Log P: 1.8345199
• Molar Refractivity: 76.5971 cm^3
• Polarizability: 30.546795 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false