ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride

• ChemBase ID: 801032
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: Cl.c1cc2c(cc1O)CCNC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCCc2c1ccc(c2)O.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)11-10-4-3-9(14)7-8(10)5-6-13-11;/h3-4,7,11,13-14H,2,5-6H2,1H3;1H
• InChIKey: PMQLEMKSBRHVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
• Synonyms: 6-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid ethyl ester hydrochloride

Database IDs

• CAS Number: 128073-50-7

CALCULATED PROPERTIES

• Acid pKa: 9.546963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.173884
• LogD (pH = 7.4): 1.4523991
• Log P: 1.4605595
• Molar Refractivity: 59.9441 cm^3
• Polarizability: 23.466904 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%