2-(4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 11380
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: N1(C(=O)c2ccc(cc2)C)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)17(20)19-11-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)
• InChIKey: KCVCTQYFLDSAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(4-Methyl-benzoyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid; 2-(4-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 436811-20-0
• MDL Number: MFCD01943656
• PubChem SID: 160974687
• PubChem CID: 653458

CALCULATED PROPERTIES

• Acid pKa: 3.8149397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5511849
• LogD (pH = 7.4): -0.016501106
• Log P: 3.2389607
• Molar Refractivity: 83.7231 cm^3
• Polarizability: 31.661226 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.02

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%