1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid

• ChemBase ID: 274914
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1c(c2c(cc1C(=O)O)cccc2)OCC1CC1
• Canonical SMILES: OC(=O)c1cc2ccccc2c(n1)OCC1CC1
• InChI: InChI=1S/C14H13NO3/c16-14(17)12-7-10-3-1-2-4-11(10)13(15-12)18-8-9-5-6-9/h1-4,7,9H,5-6,8H2,(H,16,17)
• InChIKey: HZNBOZWCGLPIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11546080
• PubChem SID: 164330824
• PubChem CID: 43343317

CALCULATED PROPERTIES

• Acid pKa: 0.69003105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1006398
• LogD (pH = 7.4): -0.33857062
• Log P: 3.005847
• Molar Refractivity: 65.9542 cm^3
• Polarizability: 26.58657 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.73

Product Information

• Purity: 95%