1-benzyl-3-(3-chloropropoxy)-1H-indazole

• ChemBase ID: 161468
• Molecular Formular: C17H17ClN2O
• Molecular Mass: 300.78268
• Monoisotopic Mass: 300.10294085
• SMILES: c1ccc2c(c1)n(nc2OCCCCl)Cc1ccccc1
• Canonical SMILES: ClCCCOc1nn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H17ClN2O/c18-11-6-12-21-17-15-9-4-5-10-16(15)20(19-17)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
• InChIKey: YNQQQYOFVFYADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(3-chloropropoxy)-1H-indazole
• IUPAC Traditional name: 1-benzyl-3-(3-chloropropoxy)indazole
• Synonyms: 3-(3-Chloropropoxy)-1-(phenylmethyl)-1H-indazole; 1-Benzyl-3-(3-chloropropoxy)indazole

Database IDs

• CAS Number: 13109-79-0
• PubChem SID: 162255603
• PubChem CID: 71313794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3056917
• LogD (pH = 7.4): 4.3056927
• Log P: 4.3056927
• Molar Refractivity: 96.8871 cm^3
• Polarizability: 34.025074 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Liquid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B233690

Benzydamine intermediate.