4-chloro-9-methyl-1,2,3,4-tetrahydroacridine

• ChemBase ID: 263513
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: n1c2c(c(c3c1cccc3)C)CCCC2Cl
• Canonical SMILES: ClC1CCCc2c1nc1ccccc1c2C
• InChI: InChI=1S/C14H14ClN/c1-9-10-5-2-3-8-13(10)16-14-11(9)6-4-7-12(14)15/h2-3,5,8,12H,4,6-7H2,1H3
• InChIKey: ZEWLLWQVPGSFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-9-methyl-1,2,3,4-tetrahydroacridine
• IUPAC Traditional name: 4-chloro-9-methyl-1,2,3,4-tetrahydroacridine
• Synonyms: 4-chloro-9-methyl-1,2,3,4-tetrahydroacridine

Database IDs

• MDL Number: MFCD06655637
• PubChem SID: 164319423
• PubChem CID: 4962208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.404853
• LogD (pH = 7.4): 4.453362
• Log P: 4.454018
• Molar Refractivity: 66.6221 cm^3
• Polarizability: 27.106657 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.283

Product Information

• Purity: 95%