methyl 3-(phenylamino)propanoate

• ChemBase ID: 35847
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CCNc1ccccc1)OC
• Canonical SMILES: COC(=O)CCNc1ccccc1
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
• InChIKey: TWAMXXLZDQNMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(phenylamino)propanoate
• IUPAC Traditional name: methyl 3-(phenylamino)propanoate
• Synonyms: Methyl 3-anilinopropanoate; methyl N-phenyl-beta-alaninate; methyl 3-(phenylamino)propanoate; 3-PhenylaMino-propionic acid Methyl ester

Database IDs

• CAS Number: 21911-84-2
• MDL Number: MFCD00089334
• PubChem SID: 160999154
• PubChem CID: 89103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2401453
• LogD (pH = 7.4): 1.306006
• Log P: 1.3069141
• Molar Refractivity: 51.8049 cm^3
• Polarizability: 19.598566 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.41

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%