1-(3-bromophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-one

• ChemBase ID: 71038
• Molecular Formular: C13H11BrN2O
• Molecular Mass: 291.14324
• Monoisotopic Mass: 290.00547498
• SMILES: n1(c2c(cn1)C(=O)CCC2)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1ncc2c1CCCC2=O
• InChI: InChI=1S/C13H11BrN2O/c14-9-3-1-4-10(7-9)16-12-5-2-6-13(17)11(12)8-15-16/h1,3-4,7-8H,2,5-6H2
• InChIKey: MTYIQOHIHLQCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC Traditional name: 1-(3-bromophenyl)-6,7-dihydro-5H-indazol-4-one
• Synonyms: 1-(3-Bromophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-one

Database IDs

• MDL Number: MFCD15524938
• PubChem SID: 162036744
• PubChem CID: 53415538

CALCULATED PROPERTIES

• Acid pKa: 15.586429
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.899783
• LogD (pH = 7.4): 2.8997893
• Log P: 2.8997896
• Molar Refractivity: 70.3427 cm^3
• Polarizability: 26.839598 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 118 °C; 115-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%