1,3-dihydroxyacridine-9-carboxylic acid

• ChemBase ID: 149544
• Molecular Formular: C14H9NO4
• Molecular Mass: 255.22556
• Monoisotopic Mass: 255.05315777
• SMILES: c1ccc2c(c1)c(c1c(n2)cc(cc1O)O)C(=O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)nc1c(c2C(=O)O)cccc1
• InChI: InChI=1S/C14H9NO4/c16-7-5-10-13(11(17)6-7)12(14(18)19)8-3-1-2-4-9(8)15-10/h1-6,16-17H,(H,18,19)
• InChIKey: JYTNCILGSJWIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxyacridine-9-carboxylic acid
• IUPAC Traditional name: 1,3-dihydroxyacridine-9-carboxylic acid
• Synonyms: 1,3-Dihydroxy-9-acridinecarboxylic acid; 1,3-二羟基-9-吖啶羧酸

Database IDs

• CAS Number: 28332-99-2
• MDL Number: MFCD00075316
• PubChem SID: 24861287; 162243709
• PubChem CID: 4175516

CALCULATED PROPERTIES

• Acid pKa: 0.70420754
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.57491636
• LogD (pH = 7.4): -0.651451
• Log P: 0.63357264
• Molar Refractivity: 67.2755 cm^3
• Polarizability: 27.996565 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(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

• Grade: technical grade
• Empirical Formula (Hill Notation): C14H9NO4

DETAILS

Sigma Aldrich - 344990

Packaging
1, 5 g in glass bottle