phenyl acridine-9-carboxylate

• ChemBase ID: 137465
• Molecular Formular: C20H13NO2
• Molecular Mass: 299.32272
• Monoisotopic Mass: 299.09462866
• SMILES: c1ccc(cc1)OC(=O)c1c2ccccc2nc2c1cccc2
• Canonical SMILES: O=C(c1c2ccccc2nc2c1cccc2)Oc1ccccc1
• InChI: InChI=1S/C20H13NO2/c22-20(23-14-8-2-1-3-9-14)19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13H
• InChIKey: QIYUZWMXMSNPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl acridine-9-carboxylate
• IUPAC Traditional name: phenyl acridine-9-carboxylate
• Synonyms: Phenyl 9-acridinecarboxylate; 苯基吖啶-9-羧酸酯

Database IDs

• CAS Number: 109392-90-7
• MDL Number: MFCD00075288
• PubChem SID: 162231727
• PubChem CID: 517916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0751233
• LogD (pH = 7.4): 5.1663604
• Log P: 5.167663
• Molar Refractivity: 87.8604 cm^3
• Polarizability: 36.758904 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 189-191 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H13NO2