ethyl 4-aminocinnoline-3-carboxylate

• ChemBase ID: 277358
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nnc2c(c1N)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc2c(c1N)cccc2
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(12)7-5-3-4-6-8(7)13-14-10/h3-6H,2H2,1H3,(H2,12,13)
• InChIKey: BSIMVLXKNFOEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminocinnoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-aminocinnoline-3-carboxylate
• Synonyms: ethyl 4-aminocinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD19686426
• PubChem SID: 164333268
• PubChem CID: 10512942

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5086834
• LogD (pH = 7.4): 1.5182168
• Log P: 1.5183398
• Molar Refractivity: 60.9449 cm^3
• Polarizability: 23.463766 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%