1-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-5-carboxylic acid

• ChemBase ID: 242479
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2c(c(C(=O)O)ccc2)CCC1)C(C)C
• Canonical SMILES: CC(N1CCCc2c1cccc2C(=O)O)C
• InChI: InChI=1S/C13H17NO2/c1-9(2)14-8-4-6-10-11(13(15)16)5-3-7-12(10)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,15,16)
• InChIKey: DAMDITZLXXHMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12158914
• PubChem SID: 164298389
• PubChem CID: 60840296

CALCULATED PROPERTIES

• Acid pKa: 3.3685272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7139405
• LogD (pH = 7.4): 0.456523
• Log P: 1.7862606
• Molar Refractivity: 64.8208 cm^3
• Polarizability: 24.03279 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.747

Product Information

• Purity: 95%