3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid

• ChemBase ID: 117195
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c12c(cc(c(c1)OC)OC)CCN(C2)CCC(=O)O
• Canonical SMILES: COc1cc2CN(CCC(=O)O)CCc2cc1OC
• InChI: InChI=1S/C14H19NO4/c1-18-12-7-10-3-5-15(6-4-14(16)17)9-11(10)8-13(12)19-2/h7-8H,3-6,9H2,1-2H3,(H,16,17)
• InChIKey: WBSFXIIDLAELJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
• Synonyms: 3-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD00573768
• PubChem SID: 162102050
• PubChem CID: 755191

CALCULATED PROPERTIES

• Acid pKa: 2.9445884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.373068
• LogD (pH = 7.4): -1.4271027
• Log P: -1.3740362
• Molar Refractivity: 71.6207 cm^3
• Polarizability: 27.662342 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.667

Product Information

• Purity: 95+%
• Salt Data: HCl