1-(2-methylbutanoyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 279326
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)C(CC)C)c2c(cc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCc2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C15H19NO3/c1-3-10(2)14(17)16-8-4-5-11-9-12(15(18)19)6-7-13(11)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)
• InChIKey: SVNWRBDOKXLMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylbutanoyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 1-(2-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
• Synonyms: 1-(2-methylbutanoyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD12463018
• PubChem SID: 164335236
• PubChem CID: 43325458

CALCULATED PROPERTIES

• Acid pKa: 4.117803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5083895
• LogD (pH = 7.4): -0.18251039
• Log P: 2.905153
• Molar Refractivity: 73.0061 cm^3
• Polarizability: 27.85537 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.881

Product Information

• Purity: 95%