ethyl 3-amino-4-[(prop-2-en-1-yl)amino]benzoate

• ChemBase ID: 49322
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(c1cc(c(cc1)NCC=C)N)OCC
• Canonical SMILES: C=CCNc1ccc(cc1N)C(=O)OCC
• InChI: InChI=1S/C12H16N2O2/c1-3-7-14-11-6-5-9(8-10(11)13)12(15)16-4-2/h3,5-6,8,14H,1,4,7,13H2,2H3
• InChIKey: GDFJTHOYXTYWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(prop-2-en-1-yl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(prop-2-en-1-ylamino)benzoate
• Synonyms: Ethyl 4-(allylamino)-3-aminobenzoate

Database IDs

• MDL Number: MFCD13562385
• PubChem SID: 162054085
• PubChem CID: 56832025

CALCULATED PROPERTIES

• Acid pKa: 19.110983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7060221
• LogD (pH = 7.4): 1.7085998
• Log P: 1.7086327
• Molar Refractivity: 66.8888 cm^3
• Polarizability: 24.150333 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false