1-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroquinoline-5-carboxylic acid

• ChemBase ID: 278611
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C(=O)NC(C)(C)C)c2c(c(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCc2c1cccc2C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C15H20N2O3/c1-15(2,3)16-14(20)17-9-5-7-10-11(13(18)19)6-4-8-12(10)17/h4,6,8H,5,7,9H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: HDSIURYKHMMYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroquinoline-5-carboxylic acid
• IUPAC Traditional name: 1-(tert-butylcarbamoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
• Synonyms: 1-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroquinoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD20233484
• PubChem SID: 164334521
• PubChem CID: 53535659

CALCULATED PROPERTIES

• Acid pKa: 3.7447004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40553328
• LogD (pH = 7.4): -1.125756
• Log P: 2.1611526
• Molar Refractivity: 76.5827 cm^3
• Polarizability: 29.00175 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%