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

• ChemBase ID: 73872
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: n1(c2ccc(cc2c(n1)N)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c(N)nn2C
• InChI: InChI=1S/C8H8BrN3/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3,(H2,10,11)
• InChIKey: BKBSBRJIGMVBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000018-06-3
• MDL Number: MFCD09864804
• PubChem SID: 162038791
• PubChem CID: 26369215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9534674
• LogD (pH = 7.4): 1.9542578
• Log P: 1.954268
• Molar Refractivity: 63.9258 cm^3
• Polarizability: 20.268568 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%