2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-11-carboxylic acid

• ChemBase ID: 258849
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n12c(nc3c1cc(C(=O)O)cc3)CCC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)n1CCCc1n2
• InChI: InChI=1S/C11H10N2O2/c14-11(15)7-3-4-8-9(6-7)13-5-1-2-10(13)12-8/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: OGSFCEONHCFKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-11-carboxylic acid
• IUPAC Traditional name: 2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-11-carboxylic acid
• Synonyms: 2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),6,9,11-tetraene-11-carboxylic acid

Database IDs

• MDL Number: MFCD11857875
• PubChem SID: 164314759
• PubChem CID: 39870797

CALCULATED PROPERTIES

• Acid pKa: 3.2276747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16515456
• LogD (pH = 7.4): -1.2583947
• Log P: -0.10898005
• Molar Refractivity: 54.4574 cm^3
• Polarizability: 21.60655 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 332 - 334°C
• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%