methyl (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 209178
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N1[C@H](C(=O)OC)Cc2c(cc(c(c2)O)O)C1
• Canonical SMILES: COC(=O)[C@H]1NCc2c(C1)cc(c(c2)O)O
• InChI: InChI=1S/C11H13NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h3-4,8,12-14H,2,5H2,1H3/t8-/m0/s1
• InChIKey: JVKJKADJNQEXEA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Database IDs

• PubChem SID: 164265088
• PubChem CID: 6352721

CALCULATED PROPERTIES

• Acid pKa: 9.198313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6756309
• LogD (pH = 7.4): 0.7915577
• Log P: 0.80018616
• Molar Refractivity: 57.1764 cm^3
• Polarizability: 22.344078 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds