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

• ChemBase ID: 254343
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12c(nc3n1CCCCC3)c(cc(n2)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1nc1n2CCCCC1)C1CC1
• InChI: InChI=1S/C15H17N3O2/c19-15(20)10-8-11(9-5-6-9)16-14-13(10)17-12-4-2-1-3-7-18(12)14/h8-9H,1-7H2,(H,19,20)
• InChIKey: JZCMQIIFGICSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802143
• PubChem SID: 164310253
• PubChem CID: 17529505

CALCULATED PROPERTIES

• Acid pKa: 1.9415549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39895284
• LogD (pH = 7.4): -0.9481401
• Log P: 1.9969845
• Molar Refractivity: 73.4458 cm^3
• Polarizability: 28.474134 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%