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

• ChemBase ID: 113911
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(C(c2c(CC1)cccc2)c1ccncc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCc2c(C1c1ccncc1)cccc2
• InChI: InChI=1S/C16H16N2O2/c19-15(20)11-18-10-7-12-3-1-2-4-14(12)16(18)13-5-8-17-9-6-13/h1-6,8-9,16H,7,10-11H2,(H,19,20)
• InChIKey: JETLFCDYFDODBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971950
• PubChem SID: 162099274
• PubChem CID: 2771127

CALCULATED PROPERTIES

• Acid pKa: 1.3669771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7290812
• LogD (pH = 7.4): -0.7461564
• Log P: -0.7275824
• Molar Refractivity: 76.1208 cm^3
• Polarizability: 29.450535 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.043

Product Information

• Purity: 95+%