1-oxo-3-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 59700
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: N1(C(=O)c2c(C(C1c1ccccc1)C(=O)O)cccc2)C(C)C
• Canonical SMILES: OC(=O)C1C(c2ccccc2)N(C(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C19H19NO3/c1-12(2)20-17(13-8-4-3-5-9-13)16(19(22)23)14-10-6-7-11-15(14)18(20)21/h3-12,16-17H,1-2H3,(H,22,23)
• InChIKey: FWLSZYCFYMQYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-3-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 2-Isopropyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD13176483
• PubChem SID: 162064463
• PubChem CID: 13758602

CALCULATED PROPERTIES

• Acid pKa: 4.171901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9020764
• LogD (pH = 7.4): 0.19501667
• Log P: 3.247402
• Molar Refractivity: 87.7755 cm^3
• Polarizability: 33.57625 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false