methyl 3-(4-aminophenoxy)propanoate

• ChemBase ID: 266014
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(CCOc1ccc(N)cc1)OC
• Canonical SMILES: COC(=O)CCOc1ccc(cc1)N
• InChI: InChI=1S/C10H13NO3/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3
• InChIKey: BUXRTYMRNUWARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12779273
• PubChem SID: 164321924
• PubChem CID: 15634238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7475795
• LogD (pH = 7.4): 0.84612393
• Log P: 0.8475387
• Molar Refractivity: 52.7747 cm^3
• Polarizability: 20.290373 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%