4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxylic acid

• ChemBase ID: 254151
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c12c(nc3n1CCCCC3)c(C(=O)O)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n1CCCCCc1n2
• InChI: InChI=1S/C13H15N3O2/c1-8-7-9(13(17)18)11-12(14-8)16-6-4-2-3-5-10(16)15-11/h7H,2-6H2,1H3,(H,17,18)
• InChIKey: HJBFBFJEIWRNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3,8-triazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraene-6-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,3,8-triazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraene-6-carboxylic acid
• Synonyms: 2-methyl-7,8,9,10-tetrahydro-6H-pyrido[3',2':4,5]imidazo[1,2-a]azepine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09802081
• PubChem SID: 164310061
• PubChem CID: 17511952

CALCULATED PROPERTIES

• Acid pKa: 1.9725659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37797114
• LogD (pH = 7.4): -1.7268425
• Log P: 1.1776716
• Molar Refractivity: 66.0466 cm^3
• Polarizability: 25.52353 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%