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

• ChemBase ID: 267685
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)C(CC)C)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: CCC(C(=O)N1Cc2ccccc2CC1C(=O)O)C
• InChI: InChI=1S/C15H19NO3/c1-3-10(2)14(17)16-9-12-7-5-4-6-11(12)8-13(16)15(18)19/h4-7,10,13H,3,8-9H2,1-2H3,(H,18,19)
• InChIKey: DYRWMRWIJLYVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(2-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09742510
• PubChem SID: 164323595
• PubChem CID: 16795686

CALCULATED PROPERTIES

• Acid pKa: 4.0771227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1238549
• LogD (pH = 7.4): -0.553728
• Log P: 2.5594559
• Molar Refractivity: 71.8138 cm^3
• Polarizability: 27.893879 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%