ethyl 3-amino-4-[(pyridin-3-ylmethyl)amino]benzoate

• ChemBase ID: 49916
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: C(=O)(c1cc(c(NCc2cnccc2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCc1cccnc1
• InChI: InChI=1S/C15H17N3O2/c1-2-20-15(19)12-5-6-14(13(16)8-12)18-10-11-4-3-7-17-9-11/h3-9,18H,2,10,16H2,1H3
• InChIKey: WUJJVGHDAGYURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(pyridin-3-ylmethyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[(pyridin-3-ylmethyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-[(3-pyridinylmethyl)amino]benzoate

Database IDs

• MDL Number: MFCD13562764
• PubChem SID: 162054679
• PubChem CID: 56828494

CALCULATED PROPERTIES

• Acid pKa: 18.341915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4106909
• LogD (pH = 7.4): 1.483157
• Log P: 1.4841835
• Molar Refractivity: 80.1818 cm^3
• Polarizability: 29.401867 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false