1-(5-amino-3-chloro-1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 50679
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1(nc(c2c1ccc(c2)N)Cl)C(=O)C
• Canonical SMILES: Nc1ccc2c(c1)c(Cl)nn2C(=O)C
• InChI: InChI=1S/C9H8ClN3O/c1-5(14)13-8-3-2-6(11)4-7(8)9(10)12-13/h2-4H,11H2,1H3
• InChIKey: NNSZXSCAQXRFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-3-chloro-1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-3-chloroindazol-1-yl)ethanone
• Synonyms: 1-(5-Amino-3-chloro-1H-indazol-1-yl)-1-ethanone

Database IDs

• MDL Number: MFCD14560532
• PubChem SID: 162055442
• PubChem CID: 50853266

CALCULATED PROPERTIES

• Acid pKa: 19.016989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6104318
• LogD (pH = 7.4): 0.6114003
• Log P: 0.6114127
• Molar Refractivity: 55.9099 cm^3
• Polarizability: 21.47573 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%