methyl 3-(4-aminophenyl)propanoate

• ChemBase ID: 120239
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CCc1ccc(N)cc1)OC
• Canonical SMILES: COC(=O)CCc1ccc(cc1)N
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7,11H2,1H3
• InChIKey: LXHNQRGWWMORLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00546554
• PubChem SID: 162214592
• PubChem CID: 417374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3432157
• LogD (pH = 7.4): 1.3721491
• Log P: 1.3725308
• Molar Refractivity: 51.4361 cm^3
• Polarizability: 19.59666 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%