2-[1-(6-chloropyridazin-3-yl)-1H-indol-3-yl]acetic acid

• ChemBase ID: 42101
• Molecular Formular: C14H10ClN3O2
• Molecular Mass: 287.7011
• Monoisotopic Mass: 287.04615426
• SMILES: n1(cc(c2c1cccc2)CC(=O)O)c1nnc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1cn(c2c1cccc2)c1ccc(nn1)Cl
• InChI: InChI=1S/C14H10ClN3O2/c15-12-5-6-13(17-16-12)18-8-9(7-14(19)20)10-3-1-2-4-11(10)18/h1-6,8H,7H2,(H,19,20)
• InChIKey: IDHJLSIRISGRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-chloropyridazin-3-yl)-1H-indol-3-yl]acetic acid
• IUPAC Traditional name: [1-(6-chloropyridazin-3-yl)indol-3-yl]acetic acid
• Synonyms: 2-[1-(6-Chloro-3-pyridazinyl)-1H-indol-3-yl]-acetic acid; 2-[1-(6-chloro-3-pyridazinyl)-1H-indol-3-yl]acetic acid

Database IDs

• CAS Number: 339016-30-7
• MDL Number: MFCD00794687
• PubChem SID: 162046864
• PubChem CID: 2764267

CALCULATED PROPERTIES

• Acid pKa: 4.008309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7294215
• LogD (pH = 7.4): -0.9797068
• Log P: 2.2322
• Molar Refractivity: 87.3317 cm^3
• Polarizability: 29.485971 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%