1-(2-methoxyethoxy)isoquinoline-3-carboxylic acid

• ChemBase ID: 264023
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: n1c(c2c(cc1C(=O)O)cccc2)OCCOC
• Canonical SMILES: COCCOc1nc(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-17-6-7-18-12-10-5-3-2-4-9(10)8-11(14-12)13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: HATIOYCJQRFHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethoxy)isoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethoxy)isoquinoline-3-carboxylic acid
• Synonyms: 1-(2-methoxyethoxy)isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD11546078
• PubChem SID: 164319933
• PubChem CID: 43166460

CALCULATED PROPERTIES

• Acid pKa: 0.67998886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27307296
• LogD (pH = 7.4): -1.1662314
• Log P: 2.1782942
• Molar Refractivity: 65.0557 cm^3
• Polarizability: 26.170326 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%