5-chloro-1H-indazole-3-carbaldehyde

• ChemBase ID: 806279
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(n[nH]c2ccc(cc12)Cl)C=O
• Canonical SMILES: Clc1cc2c(C=O)n[nH]c2cc1
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(4-12)11-10-7/h1-4H,(H,10,11)
• InChIKey: XQELXOTYHCBYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1H-indazole-3-carbaldehyde
• Synonyms: 5-CHLORO-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 102735-84-2

CALCULATED PROPERTIES

• Acid pKa: 10.158848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.287388
• LogD (pH = 7.4): 2.2866602
• Log P: 2.2873979
• Molar Refractivity: 47.0767 cm^3
• Polarizability: 18.41194 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%