benzyl 2-aminobenzoate

• ChemBase ID: 52037
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(c1c(N)cccc1)OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1N)OCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10,15H2
• InChIKey: ZHZPDMZPDWXVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-aminobenzoate
• IUPAC Traditional name: benzyl 2-aminobenzoate
• Synonyms: Benzyl anthranilate

Database IDs

• CAS Number: 82185-41-9
• MDL Number: MFCD00060605
• PubChem SID: 162056800
• PubChem CID: 522771

CALCULATED PROPERTIES

• Acid pKa: 19.389944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5220704
• LogD (pH = 7.4): 3.5222673
• Log P: 3.52227
• Molar Refractivity: 67.3963 cm^3
• Polarizability: 25.481554 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%