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

• ChemBase ID: 113904
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: N1(C(c2c(CC1)cccc2)Cc1ccncc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCc2c(C1Cc1ccncc1)cccc2
• InChI: InChI=1S/C17H18N2O2/c20-17(21)12-19-10-7-14-3-1-2-4-15(14)16(19)11-13-5-8-18-9-6-13/h1-6,8-9,16H,7,10-12H2,(H,20,21)
• InChIKey: PSZXAXYWDBXBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971937
• PubChem SID: 162098787
• PubChem CID: 2771126

CALCULATED PROPERTIES

• Acid pKa: 1.4903499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56913114
• LogD (pH = 7.4): -0.44552273
• Log P: -0.4468339
• Molar Refractivity: 80.8758 cm^3
• Polarizability: 31.218817 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: 95+%