methyl 3-amino-3-(4-methoxyphenyl)propanoate

• ChemBase ID: 251680
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(C(=O)OC)C(c1ccc(cc1)OC)N
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)OC)N
• InChI: InChI=1S/C11H15NO3/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6,10H,7,12H2,1-2H3
• InChIKey: JLQUEGAVLHIIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-amino-3-(4-methoxyphenyl)propanoate
• Synonyms: methyl 3-amino-3-(4-methoxyphenyl)propanoate

Database IDs

• MDL Number: MFCD11612931
• PubChem SID: 164307590
• PubChem CID: 2769447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.994488
• LogD (pH = 7.4): -0.5749597
• Log P: 0.86200017
• Molar Refractivity: 56.2179 cm^3
• Polarizability: 22.50152 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%