3-{11,13-dimethyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid

• ChemBase ID: 246139
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12n(c(c(c(n1)C)CCC(=O)O)C)c1c(n2)cccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)c1ccccc1n2
• InChI: InChI=1S/C15H15N3O2/c1-9-11(7-8-14(19)20)10(2)18-13-6-4-3-5-12(13)17-15(18)16-9/h3-6H,7-8H2,1-2H3,(H,19,20)
• InChIKey: YLPRUAHJQOJRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{11,13-dimethyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid
• IUPAC Traditional name: 3-{11,13-dimethyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid
• Synonyms: 3-(2,4-dimethylpyrimido[1,2-a]benzimidazol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD06660793
• PubChem SID: 164302049
• PubChem CID: 4961907

CALCULATED PROPERTIES

• Acid pKa: 4.4658995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48805854
• LogD (pH = 7.4): -1.2630327
• Log P: 1.3663511
• Molar Refractivity: 76.3951 cm^3
• Polarizability: 29.470562 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%