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

• ChemBase ID: 297282
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: COCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• Canonical SMILES: COCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• InChI: InChI=1S/C14H13N3O4/c1-21-7-6-16-10(14(19)20)8-9-12(16)15-11-4-2-3-5-17(11)13(9)18/h2-5,8H,6-7H2,1H3,(H,19,20)
• InChIKey: JPKSUJCKGWHWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-Methoxyethyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid monohydrate; 1-(2-甲氧基乙基)-4-氧代-1,4-二氢吡啶并[1,2-a]吡咯并[2,3-d]嘧啶-2-羧酸单水合物

Database IDs

• MDL Number: MFCD18827481
• PubChem SID: 180682813
• PubChem CID: 46741441

CALCULATED PROPERTIES

• Acid pKa: 3.413861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3671039
• LogD (pH = 7.4): -2.664901
• Log P: 0.51093405
• Molar Refractivity: 78.0553 cm^3
• Polarizability: 27.423817 Å^3
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%