6-butyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

• ChemBase ID: 297284
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: CCCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• Canonical SMILES: CCCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• InChI: InChI=1S/C15H15N3O3/c1-2-3-7-17-11(15(20)21)9-10-13(17)16-12-6-4-5-8-18(12)14(10)19/h4-6,8-9H,2-3,7H2,1H3,(H,20,21)
• InChIKey: VAYURPCAJZVROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• IUPAC Traditional name: 6-butyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• Synonyms: 1-n-Butyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid; 1-正丁基-4-氧代-1,4-二氢吡啶并[1,2-a]吡咯并[2,3-d]嘧啶-2-羧酸

Database IDs

• CAS Number: 1086386-75-5
• MDL Number: MFCD11655652
• PubChem SID: 180682815
• PubChem CID: 46741443

CALCULATED PROPERTIES

• Acid pKa: 3.4197161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.005634005
• LogD (pH = 7.4): -1.293545
• Log P: 1.8743994
• Molar Refractivity: 80.8854 cm^3
• Polarizability: 28.515562 Å^3
• Polar Surface Area: 74.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%