(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 120325
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: N1[C@H](C(=O)O)Cc2c(cc(c(c2)OC)OC)C1
• Canonical SMILES: COc1cc2C[C@H](NCc2cc1OC)C(=O)O
• InChI: InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1
• InChIKey: BWYXEHBJIMGDEB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: (S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162214678
• PubChem CID: 854137

CALCULATED PROPERTIES

• Acid pKa: 1.3215396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5250267
• LogD (pH = 7.4): -1.5323375
• Log P: -1.5250138
• Molar Refractivity: 61.3719 cm^3
• Polarizability: 24.06908 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true