2-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

• ChemBase ID: 89241
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(CCc2ccccc2C1CC(=O)O)C(=O)C
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)C
• InChI: InChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)
• InChIKey: QZBDYCNMWXWQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC Traditional name: (2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
• Synonyms: 1-(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid; (2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

Database IDs

• CAS Number: 53921-74-7
• MDL Number: MFCD02323216
• PubChem SID: 162076123
• PubChem CID: 2770902

CALCULATED PROPERTIES

• Acid pKa: 4.405807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17004153
• LogD (pH = 7.4): -1.9273324
• Log P: 0.95618856
• Molar Refractivity: 62.6357 cm^3
• Polarizability: 24.220425 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds