isoquinoline-4-carboxylic acid

• ChemBase ID: 24673
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(C(=O)O)c2c(cnc1)cccc2
• Canonical SMILES: OC(=O)c1cncc2c1cccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,(H,12,13)
• InChIKey: MCVMLYSLPCECGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-4-carboxylic acid
• IUPAC Traditional name: isoquinoline-4-carboxylic acid
• Synonyms: 4-Carboxyisoquinoline; Isoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 7159-36-6
• MDL Number: MFCD00094344
• PubChem SID: 160987980
• PubChem CID: 459768

CALCULATED PROPERTIES

• Acid pKa: 2.0323195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0843859
• LogD (pH = 7.4): -1.6186936
• Log P: 0.30655184
• Molar Refractivity: 47.6075 cm^3
• Polarizability: 19.269424 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.973

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%