5-bromo-1H-indazol-3-amine

• ChemBase ID: 34259
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c12c(n[nH]c1ccc(c2)Br)N
• Canonical SMILES: Brc1ccc2c(c1)c(N)n[nH]2
• InChI: InChI=1S/C7H6BrN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)
• InChIKey: OMPYFDJVSAMSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indazol-3-amine
• IUPAC Traditional name: 5-bromo-1H-indazol-3-amine
• Synonyms: 5-Bromo-1H-indazol-3-amine; 3-Amino-5-bromo-1H-indazole 95%; 5-Bromo-1H-indazol-3-amine; 3-Amino-5-bromo-1H-indazole

Database IDs

• CAS Number: 61272-71-7
• MDL Number: MFCD03426696; MFCD20502663
• PubChem SID: 160997566
• PubChem CID: 817910

CALCULATED PROPERTIES

• Acid pKa: 15.229577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8294467
• LogD (pH = 7.4): 1.8305775
• Log P: 1.8305919
• Molar Refractivity: 48.7098 cm^3
• Polarizability: 18.522238 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 175 °C; 171-174°C; 171-175°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >97%; 97%; 98%