5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 122629
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(oc(cc1)CN1Cc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H15NO3/c17-15(18)14-6-5-13(19-14)10-16-8-7-11-3-1-2-4-12(11)9-16/h1-6H,7-10H2,(H,17,18)
• InChIKey: FSZQPQFODLZUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-furoic acid; 5-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)furan-2-carboxylic acid

Database IDs

• CAS Number: 915922-68-8
• MDL Number: MFCD08691815
• PubChem SID: 162216982
• PubChem CID: 17571607

CALCULATED PROPERTIES

• Acid pKa: 2.6727645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4113353
• LogD (pH = 7.4): -0.5369469
• Log P: -0.41112968
• Molar Refractivity: 72.0475 cm^3
• Polarizability: 27.2038 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true