3-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid

• ChemBase ID: 249619
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C12H11NO4/c14-10-7-8-3-1-2-4-9(8)12(17)13(10)6-5-11(15)16/h1-4H,5-7H2,(H,15,16)
• InChIKey: ORZUYKZVLRIJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
• Synonyms: 3-(1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD07310140
• PubChem SID: 164305529
• PubChem CID: 4962537

CALCULATED PROPERTIES

• Acid pKa: 3.855815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0360498
• LogD (pH = 7.4): -2.6236906
• Log P: 0.6122605
• Molar Refractivity: 59.0469 cm^3
• Polarizability: 22.303896 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150°C
• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%