2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 231795
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)N1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)
• InChIKey: CNBQGXOEOOVTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 143767-54-8
• MDL Number: MFCD00718847
• PubChem SID: 164287705
• PubChem CID: 3305179

CALCULATED PROPERTIES

• Acid pKa: 3.8808599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7527865
• LogD (pH = 7.4): -2.352011
• Log P: 0.871365
• Molar Refractivity: 58.0114 cm^3
• Polarizability: 22.386503 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%