(5-bromo-1H-indazol-3-yl)methanamine

• ChemBase ID: 87395
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: Brc1ccc2c(c1)c(n[nH]2)CN
• Canonical SMILES: NCc1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C8H8BrN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,4,10H2,(H,11,12)
• InChIKey: UMXFIKCLHAXJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1H-indazol-3-yl)methanamine
• IUPAC Traditional name: (5-bromo-1H-indazol-3-yl)methanamine
• Synonyms: (5-Bromo-1H-indazol-3-yl)methylamine; 3-(Aminomethyl)-5-bromo-1H-indazole; C-(5-BROMO-1H-INDAZOL-3-YL)-METHYLAMINE

Database IDs

• CAS Number: 885271-37-4
• PubChem SID: 162074497
• PubChem CID: 44119218

CALCULATED PROPERTIES

• Acid pKa: 11.50986
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5190179
• LogD (pH = 7.4): -0.0039355736
• Log P: 1.2723006
• Molar Refractivity: 51.6471 cm^3
• Polarizability: 20.714355 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%