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

• ChemBase ID: 297226
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: COCCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• Canonical SMILES: COCCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
• InChI: InChI=1S/C15H15N3O4/c1-22-8-4-7-17-11(15(20)21)9-10-13(17)16-12-5-2-3-6-18(12)14(10)19/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21)
• InChIKey: ZSXWKGKZYAJEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-Methoxypropyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid; 1-(3-甲氧基丙基)-4-羰基-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: 1086386-77-7
• MDL Number: MFCD11655653
• PubChem SID: 180682757
• PubChem CID: 46741444

CALCULATED PROPERTIES

• Acid pKa: 3.4108033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3064678
• LogD (pH = 7.4): -2.6047766
• Log P: 0.57841724
• Molar Refractivity: 82.9207 cm^3
• Polarizability: 29.249752 Å^3
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247°C dec.

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%