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

• ChemBase ID: 70690
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: n1(nc(c2ccc(cc12)Br)N)C
• Canonical SMILES: Brc1ccc2c(c1)n(C)nc2N
• InChI: InChI=1S/C8H8BrN3/c1-12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3,(H2,10,11)
• InChIKey: SJCNMXPRXAGVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214899-85-0
• MDL Number: MFCD11847108
• PubChem SID: 162036403
• PubChem CID: 46835549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9534363
• LogD (pH = 7.4): 1.9542575
• Log P: 1.954268
• Molar Refractivity: 63.9258 cm^3
• Polarizability: 20.26881 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%