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

• ChemBase ID: 44075
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: N1C(C(=O)OCC)Cc2c(C1)ccc(c2)O.Cl
• Canonical SMILES: CCOC(=O)C1Cc2cc(O)ccc2CN1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)11-6-9-5-10(14)4-3-8(9)7-13-11;/h3-5,11,13-14H,2,6-7H2,1H3;1H
• InChIKey: CLCLUOFAUVWDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• Synonyms: Ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD12025935
• PubChem SID: 162048838
• PubChem CID: 19865454

CALCULATED PROPERTIES

• Acid pKa: 9.430088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.175462
• LogD (pH = 7.4): 1.4357721
• Log P: 1.4605595
• Molar Refractivity: 59.9441 cm^3
• Polarizability: 23.543066 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%