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

• ChemBase ID: 297264
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: CCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• Canonical SMILES: CCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• InChI: InChI=1S/C14H13N3O3/c1-2-6-16-10(14(19)20)8-9-12(16)15-11-5-3-4-7-17(11)13(9)18/h3-5,7-8H,2,6H2,1H3,(H,19,20)
• InChIKey: PWBOCYZWDNXNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• Synonyms: 4-Oxo-1-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid; 4-氧代-1-丙基-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: 1086386-69-7
• MDL Number: MFCD11655649
• PubChem SID: 180682795
• PubChem CID: 46741440

CALCULATED PROPERTIES

• Acid pKa: 3.4251204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43822357
• LogD (pH = 7.4): -1.7379231
• Log P: 1.4208915
• Molar Refractivity: 76.2844 cm^3
• Polarizability: 26.68525 Å^3
• Polar Surface Area: 74.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%