2-(furan-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 13847
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)c1ccco1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C15H13NO4/c17-14(13-6-3-7-20-13)16-9-11-5-2-1-4-10(11)8-12(16)15(18)19/h1-7,12H,8-9H2,(H,18,19)
• InChIKey: AYMBVSQNDBSFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(Furan-2-carbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD00696682
• PubChem SID: 160977154
• PubChem CID: 3096256

CALCULATED PROPERTIES

• Acid pKa: 3.8330166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.115472294
• LogD (pH = 7.4): -1.4611222
• Log P: 1.7857862
• Molar Refractivity: 71.0728 cm^3
• Polarizability: 26.822746 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.799

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%