ethyl 4-amino-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate

• ChemBase ID: 285610
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: c12c(c(c(s1)N)C(=O)OCC)CC1N(C2CC1)C
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CC1CCC2N1C
• InChI: InChI=1S/C13H18N2O2S/c1-3-17-13(16)10-8-6-7-4-5-9(15(7)2)11(8)18-12(10)14/h7,9H,3-6,14H2,1-2H3
• InChIKey: JHDBJDHHIRRQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-11-methyl-3-thia-11-azatricyclo[6.2.1.0^2,^6]undeca-2(6),4-diene-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-11-methyl-3-thia-11-azatricyclo[6.2.1.0^2,^6]undeca-2(6),4-diene-5-carboxylate
• Synonyms: ethyl 4-amino-11-methyl-3-thia-11-azatricyclo[6.2.1.0^{2,6}]undeca-2(6),4-diene-5-carboxylate

Database IDs

• MDL Number: MFCD11199510
• PubChem SID: 180671141
• PubChem CID: 43131585

CALCULATED PROPERTIES

• Acid pKa: 17.62467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026979873
• LogD (pH = 7.4): 1.7407919
• Log P: 2.740099
• Molar Refractivity: 72.3158 cm^3
• Polarizability: 27.454523 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.825

Product Information

• Purity: 95%