3-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid

• ChemBase ID: 279066
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2c(CCC1C)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(C)CCc2c1cccc2
• InChI: InChI=1S/C13H17NO2/c1-10-6-7-11-4-2-3-5-12(11)14(10)9-8-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
• InChIKey: RGMIIVUXSDHUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
• Synonyms: 3-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD11117476
• PubChem SID: 164334976
• PubChem CID: 43079216

CALCULATED PROPERTIES

• Acid pKa: 3.7475843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7034241
• LogD (pH = 7.4): 0.20265126
• Log P: 1.8418012
• Molar Refractivity: 63.6 cm^3
• Polarizability: 24.061357 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.106

Product Information

• Purity: 95%