7-bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 233059
• Molecular Formular: C14H12BrNO2
• Molecular Mass: 306.15458
• Monoisotopic Mass: 305.00514063
• SMILES: c1(c2c(nc3c1CCCC3)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(C(=O)O)c1c(n2)CCCC1
• InChI: InChI=1S/C14H12BrNO2/c15-8-5-6-12-10(7-8)13(14(17)18)9-3-1-2-4-11(9)16-12/h5-7H,1-4H2,(H,17,18)
• InChIKey: INXRKMNRRUIKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: 2-bromo-5,6,7,8-tetrahydroacridine-9-carboxylic acid
• Synonyms: 7-bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid

Database IDs

• CAS Number: 37509-14-1
• MDL Number: MFCD00681032
• PubChem SID: 164288969
• PubChem CID: 710476

CALCULATED PROPERTIES

• Acid pKa: 3.6055262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9611623
• LogD (pH = 7.4): 0.53097266
• Log P: 3.7347794
• Molar Refractivity: 71.9167 cm^3
• Polarizability: 28.488441 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 4.65

Product Information

• Purity: 95%