6-bromo-1H-indazol-3-amine

• ChemBase ID: 19029
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n1[nH]c2c(c1N)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2N
• InChI: InChI=1S/C7H6BrN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11)
• InChIKey: WLDHNAMVDBASAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazol-3-amine
• IUPAC Traditional name: 6-bromo-1H-indazol-3-amine
• Synonyms: 3-Amino-6-bromo-1H-indazole; 6-Bromo-1H-indazol-3-amine; 6-Bromo-1H-indazol-3-amine; 3-Amino-6-bromo-1H-indazole 95%

Database IDs

• CAS Number: 404827-77-6
• MDL Number: MFCD05665872
• PubChem SID: 160982336
• PubChem CID: 2786631

CALCULATED PROPERTIES

• Acid pKa: 15.045557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8294022
• LogD (pH = 7.4): 1.8305769
• Log P: 1.8305919
• Molar Refractivity: 48.7098 cm^3
• Polarizability: 18.522478 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-230°C; 237 - 240 °C; 237-240°C

Safety Information

• Storage Warning: IRRITANT; Irritant/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%; 95+%; 97%; 98%