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

• ChemBase ID: 119814
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c12C(CC(=O)O)NCCc2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)CC(=O)O
• InChI: InChI=1S/C13H17NO4/c1-17-11-5-8-3-4-14-10(7-13(15)16)9(8)6-12(11)18-2/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: UEXHGUMUCVTSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC Traditional name: (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• Synonyms: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid; (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid; (6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 303094-23-7
• MDL Number: MFCD00835612
• PubChem SID: 162108229
• PubChem CID: 2725075

CALCULATED PROPERTIES

• Acid pKa: 3.2098737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4419571
• LogD (pH = 7.4): -1.4471505
• Log P: -1.4408926
• Molar Refractivity: 65.9962 cm^3
• Polarizability: 25.827818 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.262

Product Information

• Purity: 95%; 98%
• Classification: Derivatives & analogs of Natural Compounds