10,11-dihydro-5-azatetraphene-12-carboxylic acid

• ChemBase ID: 10899
• Molecular Formular: C18H13NO2
• Molecular Mass: 275.30132
• Monoisotopic Mass: 275.09462866
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CCc1c2cccc1
• Canonical SMILES: OC(=O)c1c2CCc3c(c2nc2c1cccc2)cccc3
• InChI: InChI=1S/C18H13NO2/c20-18(21)16-13-7-3-4-8-15(13)19-17-12-6-2-1-5-11(12)9-10-14(16)17/h1-8H,9-10H2,(H,20,21)
• InChIKey: QWNOQAWEROHNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,11-dihydro-5-azatetraphene-12-carboxylic acid
• IUPAC Traditional name: 10,11-dihydro-5-azatetraphene-12-carboxylic acid
• Synonyms: 5,6-Dihydro-benzo[c]acridine-7-carboxylic acid

Database IDs

• CAS Number: 83-93-2
• MDL Number: MFCD01860801
• PubChem SID: 160974206
• PubChem CID: 120171

CALCULATED PROPERTIES

• Acid pKa: 3.581944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4595451
• LogD (pH = 7.4): 1.0311586
• Log P: 4.384676
• Molar Refractivity: 80.2799 cm^3
• Polarizability: 33.102642 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false