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

• ChemBase ID: 63914
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: n1c(c2c(n1C)ccc(c2)N)Br
• Canonical SMILES: Nc1ccc2c(c1)c(Br)nn2C
• InChI: InChI=1S/C8H8BrN3/c1-12-7-3-2-5(10)4-6(7)8(9)11-12/h2-4H,10H2,1H3
• InChIKey: AANSJHKJTNWLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1092351-49-9
• MDL Number: MFCD11100026
• PubChem SID: 162029653
• PubChem CID: 37818578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5641166
• LogD (pH = 7.4): 1.5653172
• Log P: 1.5653324
• Molar Refractivity: 64.4545 cm^3
• Polarizability: 20.337229 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%