ethyl 3-amino-4-[(pyridin-2-ylmethyl)amino]benzoate

• ChemBase ID: 49942
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: C(=O)(c1cc(c(NCc2ncccc2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCc1ccccn1
• InChI: InChI=1S/C15H17N3O2/c1-2-20-15(19)11-6-7-14(13(16)9-11)18-10-12-5-3-4-8-17-12/h3-9,18H,2,10,16H2,1H3
• InChIKey: ZIJPIELRMVRZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(pyridin-2-ylmethyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[(pyridin-2-ylmethyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-[(2-pyridinylmethyl)amino]benzoate

Database IDs

• MDL Number: MFCD13562781
• PubChem SID: 162054705
• PubChem CID: 56828482

CALCULATED PROPERTIES

• Acid pKa: 17.01517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5520988
• LogD (pH = 7.4): 1.5654821
• Log P: 1.5656555
• Molar Refractivity: 79.6596 cm^3
• Polarizability: 29.402645 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