acridine-9-carboxylic acid hydrate

• ChemBase ID: 147325
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1ccc2c(c1)c(c1ccccc1n2)C(=O)O.O
• Canonical SMILES: OC(=O)c1c2ccccc2nc2c1cccc2.O
• InChI: InChI=1S/C14H9NO2.H2O/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1-8H,(H,16,17);1H2
• InChIKey: ZQAZWHSZYVXGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acridine-9-carboxylic acid hydrate
• IUPAC Traditional name: acridine-9-carboxylic acid hydrate
• Synonyms: 9-Acridinecarboxylic acid hydrate; 9-吖啶羧酸 水合物

Database IDs

• CAS Number: 332927-03-4
• MDL Number: MFCD00149578
• Beilstein Number: 171327
• PubChem SID: 24854802; 162241515
• PubChem CID: 16211687

CALCULATED PROPERTIES

• Acid pKa: 0.7545242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2348877
• LogD (pH = 7.4): 0.60578924
• Log P: 1.2545514
• Molar Refractivity: 63.3137 cm^3
• Polarizability: 26.864584 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C14H9NO2 · xH2O

DETAILS

Sigma Aldrich - 246344

Packaging
1, 5 g in glass bottle