2-(benzylamino)benzoic acid

• ChemBase ID: 8785
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(c1ccccc1NCc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1NCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)
• InChIKey: JGQKORRBYIBYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)benzoic acid
• IUPAC Traditional name: 2-(benzylamino)benzoic acid
• Synonyms: 2-(benzylamino)benzoic acid; N-Benzylanthranilic acid; N-Benzylanthranilic acid; 2-(Benzylamino)benzoic acid

Database IDs

• CAS Number: 6622-55-5
• MDL Number: MFCD00020247
• PubChem SID: 160972092
• PubChem CID: 81095

CALCULATED PROPERTIES

• Acid pKa: 4.6646304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5434067
• LogD (pH = 7.4): 0.77149034
• Log P: 3.47808
• Molar Refractivity: 68.1206 cm^3
• Polarizability: 25.225262 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C; 172-177 °C; 177-179°C
• Hydrophobicity(logP): 3.808

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C14H13NO2

DETAILS

Sigma Aldrich - 722200

Packaging
50 g in glass bottle