1-(2-bromobenzoyl)-1H-indazol-3-amine

• ChemBase ID: 237068
• Molecular Formular: C14H10BrN3O
• Molecular Mass: 316.1527
• Monoisotopic Mass: 315.00072396
• SMILES: n1(nc(c2c1cccc2)N)C(=O)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1C(=O)n1nc(c2c1cccc2)N
• InChI: InChI=1S/C14H10BrN3O/c15-11-7-3-1-5-9(11)14(19)18-12-8-4-2-6-10(12)13(16)17-18/h1-8H,(H2,16,17)
• InChIKey: FPVGPUPVGRMIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzoyl)-1H-indazol-3-amine
• IUPAC Traditional name: 1-(2-bromobenzoyl)indazol-3-amine
• Synonyms: 1-[(2-bromophenyl)carbonyl]-1H-indazol-3-amine

Database IDs

• MDL Number: MFCD22369881
• PubChem SID: 164292978
• PubChem CID: 71755851

CALCULATED PROPERTIES

• Acid pKa: 18.84898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0045753
• LogD (pH = 7.4): 3.0045755
• Log P: 3.0045755
• Molar Refractivity: 78.6506 cm^3
• Polarizability: 29.949095 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 4.016

Product Information

• Purity: 95%