1-propoxyisoquinoline-3-carboxylic acid

• ChemBase ID: 275075
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1c(c2c(cc1C(=O)O)cccc2)OCCC
• Canonical SMILES: CCCOc1nc(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-2-7-17-12-10-6-4-3-5-9(10)8-11(14-12)13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
• InChIKey: PBXKSLPJSWHEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propoxyisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-propoxyisoquinoline-3-carboxylic acid
• Synonyms: 1-propoxyisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD11619125
• PubChem SID: 164330985
• PubChem CID: 43247946

CALCULATED PROPERTIES

• Acid pKa: 0.69143265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1993943
• LogD (pH = 7.4): -0.23980208
• Log P: 3.1046
• Molar Refractivity: 63.2848 cm^3
• Polarizability: 25.47404 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.815

Product Information

• Purity: 95%