2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 36263
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: C1(C(C1C(=O)O)C(=O)N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H19NO3/c1-16(2)12(13(16)15(19)20)14(18)17-8-7-10-5-3-4-6-11(10)9-17/h3-6,12-13H,7-9H2,1-2H3,(H,19,20)
• InChIKey: AJWIHWYZJUSPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-(3,4-Dihydroisoquinolin-2(1H)-ylcarbonyl)-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027552
• PubChem SID: 160999570
• PubChem CID: 25219938

CALCULATED PROPERTIES

• Acid pKa: 4.3698854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61159456
• LogD (pH = 7.4): -1.1400021
• Log P: 1.7710323
• Molar Refractivity: 74.8443 cm^3
• Polarizability: 29.008986 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false