2-(dibenzylamino)acetic acid

• ChemBase ID: 113277
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: N(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)CN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C16H17NO2/c18-16(19)13-17(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
• InChIKey: QDWVRVNMKUFQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibenzylamino)acetic acid
• IUPAC Traditional name: (dibenzylamino)acetic acid
• Synonyms: 2-(dibenzylamino)acetic acid; Dibenzylamino-acetic acid

Database IDs

• CAS Number: 17360-47-3
• MDL Number: MFCD00430035
• PubChem SID: 162097811
• PubChem CID: 174082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3897974
• LogD (pH = 7.4): 0.38536572
• Log P: 0.38972387
• Molar Refractivity: 75.2979 cm^3
• Polarizability: 29.331457 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.8197631

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Partition Coefficient: 3.248
• Hydrophobicity(logP): 3.524

Product Information

• Purity: 95%; 95+%