methyl 4-(4-aminophenyl)butanoate

• ChemBase ID: 287273
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O=C(OC)CCCc1ccc(N)cc1
• Canonical SMILES: COC(=O)CCCc1ccc(cc1)N
• InChI: InChI=1S/C11H15NO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8H,2-4,12H2,1H3
• InChIKey: CLKHQWJXESOLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-aminophenyl)butanoate
• IUPAC Traditional name: methyl 4-(4-aminophenyl)butanoate
• Synonyms: Methyl 4-(4-aminophenyl)butanoate

Database IDs

• CAS Number: 20637-09-6
• MDL Number: MFCD07366753
• PubChem SID: 180672804
• PubChem CID: 88628

CALCULATED PROPERTIES

• Log P: 1.8170996
• Molar Refractivity: 56.0371 cm^3
• Polarizability: 21.437693 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7912974
• LogD (pH = 7.4): 1.8167648

PROPERTIES

Product Information

• Purity: 95+%; 97%