ethyl 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 236432
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N1(C(=O)OCC)Cc2c(CC1)ccc(c2)O
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)cc(cc2)O
• InChI: InChI=1S/C12H15NO3/c1-2-16-12(15)13-6-5-9-3-4-11(14)7-10(9)8-13/h3-4,7,14H,2,5-6,8H2,1H3
• InChIKey: DZLVRFAGAKWFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: ethyl 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Database IDs

• MDL Number: MFCD14620479
• PubChem SID: 164292342
• PubChem CID: 57445259

CALCULATED PROPERTIES

• Acid pKa: 9.382643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8539026
• LogD (pH = 7.4): 1.8494892
• Log P: 1.8539592
• Molar Refractivity: 60.5346 cm^3
• Polarizability: 23.160505 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%