1-(cyclopentyloxy)isoquinoline-3-carboxylic acid

• ChemBase ID: 275710
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(nc(C(=O)O)cc2c1cccc2)OC1CCCC1
• Canonical SMILES: OC(=O)c1cc2ccccc2c(n1)OC1CCCC1
• InChI: InChI=1S/C15H15NO3/c17-15(18)13-9-10-5-1-4-8-12(10)14(16-13)19-11-6-2-3-7-11/h1,4-5,8-9,11H,2-3,6-7H2,(H,17,18)
• InChIKey: VULFTBOFKZJGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12654478
• PubChem SID: 164331620
• PubChem CID: 43166455

CALCULATED PROPERTIES

• Acid pKa: 0.6738335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6747319
• LogD (pH = 7.4): 0.23538013
• Log P: 3.5799716
• Molar Refractivity: 70.4254 cm^3
• Polarizability: 28.428926 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 4.229

Product Information

• Purity: 95%