3-[1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propanoic acid

• ChemBase ID: 113912
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: N1(C(c2c(CC1)cccc2)c1ccncc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCc2c(C1c1ccncc1)cccc2
• InChI: InChI=1S/C17H18N2O2/c20-16(21)8-12-19-11-7-13-3-1-2-4-15(13)17(19)14-5-9-18-10-6-14/h1-6,9-10,17H,7-8,11-12H2,(H,20,21)
• InChIKey: UZNOTGVPJYCZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(pyridin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
• Synonyms: 3-(1-Pyridin-4-yl-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD04971951
• PubChem SID: 162099325
• PubChem CID: 2771128

CALCULATED PROPERTIES

• Acid pKa: 3.101437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49383843
• LogD (pH = 7.4): -0.5131195
• Log P: -0.49058786
• Molar Refractivity: 80.8202 cm^3
• Polarizability: 31.292812 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.131

Product Information

• Purity: 90+%