3-(6-chloropyridazin-3-yl)-1H-indole

• ChemBase ID: 40729
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: c1(c[nH]c2c1cccc2)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H8ClN3/c13-12-6-5-11(15-16-12)9-7-14-10-4-2-1-3-8(9)10/h1-7,14H
• InChIKey: CLXGESVVZOJONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridazin-3-yl)-1H-indole
• IUPAC Traditional name: 3-(6-chloropyridazin-3-yl)-1H-indole
• Synonyms: 3-(6-Chloropyridazin-3-yl)-1H-indole; 3-(6-Chloro-3-pyridazinyl)-1H-indole

Database IDs

• CAS Number: 129287-26-9
• MDL Number: MFCD00214721
• PubChem SID: 162045492
• PubChem CID: 2763611

CALCULATED PROPERTIES

• Acid pKa: 14.484673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.731862
• LogD (pH = 7.4): 2.731863
• Log P: 2.731863
• Molar Refractivity: 65.4812 cm^3
• Polarizability: 26.695873 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272 °C; 270-272°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%