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

• ChemBase ID: 267141
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1Cc2ccccc2CC1C(=O)O)C
• InChI: InChI=1S/C15H19NO3/c1-10(2)7-14(17)16-9-12-6-4-3-5-11(12)8-13(16)15(18)19/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)
• InChIKey: MNEQMCXDXCHQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051710
• PubChem SID: 164323051
• PubChem CID: 16779218

CALCULATED PROPERTIES

• Acid pKa: 4.077124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8678902
• LogD (pH = 7.4): -0.8096936
• Log P: 2.3034887
• Molar Refractivity: 71.7879 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

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%