3-amino-3-(3-phenoxyphenyl)propanoic acid

• ChemBase ID: 35155
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C(C(=O)O)C(c1cc(Oc2ccccc2)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Oc1ccccc1)N
• InChI: InChI=1S/C15H15NO3/c16-14(10-15(17)18)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,14H,10,16H2,(H,17,18)
• InChIKey: DOHHGYXZPWMNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-phenoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-phenoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-phenoxyphenyl)propanoic acid; 3-Amino-3-(3-phenoxy-phenyl)-propionic acid

Database IDs

• CAS Number: 202131-32-6
• MDL Number: MFCD00187204
• PubChem SID: 160998462
• PubChem CID: 5124138

CALCULATED PROPERTIES

• Acid pKa: 3.3147805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10917193
• LogD (pH = 7.4): 0.1096672
• Log P: 0.11073104
• Molar Refractivity: 71.2264 cm^3
• Polarizability: 28.210686 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.443

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds