4-bromo-1H-indazol-3-amine

• ChemBase ID: 50845
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n1c(c2c([nH]1)cccc2Br)N
• Canonical SMILES: Brc1cccc2c1c(N)n[nH]2
• InChI: InChI=1S/C7H6BrN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
• InChIKey: IXXXOIXGQFPLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indazol-3-amine
• IUPAC Traditional name: 4-bromo-1H-indazol-3-amine
• Synonyms: 3-Amino-4-bromo-1H-indazole; 4-Bromo-1H-indazol-3-amine; 3-Amino-4-bromo-1H-indazole; 4-Bromo-1H-indazol-3-amine

Database IDs

• CAS Number: 914311-50-5
• MDL Number: MFCD09909580
• PubChem SID: 162055608
• PubChem CID: 11975123

CALCULATED PROPERTIES

• Acid pKa: 15.07642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8297406
• LogD (pH = 7.4): 1.8305812
• Log P: 1.8305919
• Molar Refractivity: 48.7098 cm^3
• Polarizability: 18.526367 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 148-150°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Store under Argon/Light Sensitive
• 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: >95%; 97%