1,2,3,4,9,10-hexahydroacridin-9-one

• ChemBase ID: 153066
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1ccc2c(c1)c(=O)c1c([nH]2)CCCC1
• Canonical SMILES: O=c1c2CCCCc2[nH]c2c1cccc2
• InChI: InChI=1S/C13H13NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,14,15)
• InChIKey: CVEXTAUZJWYDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,9,10-hexahydroacridin-9-one
• IUPAC Traditional name: 2,3,4,10-tetrahydro-1H-acridin-9-one
• Synonyms: 1,3,4,10-Tetrahydro-9(2H)-acridinone; 1,2,3,4-Tetrahydro-9-acridanone; 1,3,4,10-四氢-9(2H)-吖啶酮; 1,2,3,4-四氢-9-吖啶酮

Database IDs

• CAS Number: 13161-85-8
• MDL Number: MFCD00010589
• PubChem SID: 162247206; 24854792
• PubChem CID: 95996

CALCULATED PROPERTIES

• Acid pKa: 12.124852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.050918
• LogD (pH = 7.4): 3.0509105
• Log P: 3.0509183
• Molar Refractivity: 62.5177 cm^3
• Polarizability: 22.71347 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%
• Empirical Formula (Hill Notation): C13H13NO

DETAILS

Sigma Aldrich - 246190

Packaging
5 g in glass bottle