6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 801048
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1cc2c(cc1OC)CCNC2C(=O)O
• Canonical SMILES: COc1ccc2c(c1)CCNC2C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-15-8-2-3-9-7(6-8)4-5-12-10(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)
• InChIKey: QIRHLLVXHCWXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 6-Methoxy-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 1.4672358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3673495
• LogD (pH = 7.4): -1.3720524
• Log P: -1.3673803
• Molar Refractivity: 54.9087 cm^3
• Polarizability: 21.45225 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%