ethyl 2-(methylamino)benzoate

• ChemBase ID: 70439
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1c(cccc1)NC)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1NC
• InChI: InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3
• InChIKey: WBSWYVBUGLBCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylamino)benzoate
• IUPAC Traditional name: ethyl 2-(methylamino)benzoate
• Synonyms: Ethyl 2-(methylamino)benzoate

Database IDs

• CAS Number: 35472-56-1
• MDL Number: MFCD11174593
• PubChem SID: 162036157
• PubChem CID: 101365

CALCULATED PROPERTIES

• Acid pKa: 19.585363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4561212
• LogD (pH = 7.4): 2.4563065
• Log P: 2.4563088
• Molar Refractivity: 53.0257 cm^3
• Polarizability: 19.569834 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.19

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%