1H-indazol-5-ylmethanamine hydrochloride

• ChemBase ID: 171584
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: Cl.c1(ccc2c(c1)cn[nH]2)CN
• Canonical SMILES: NCc1ccc2c(c1)cn[nH]2.Cl
• InChI: InChI=1S/C8H9N3.ClH/c9-4-6-1-2-8-7(3-6)5-10-11-8;/h1-3,5H,4,9H2,(H,10,11);1H
• InChIKey: QZEFLVVRBNSBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-5-ylmethanamine hydrochloride
• IUPAC Traditional name: 1H-indazol-5-ylmethanamine hydrochloride
• Synonyms: (1H-Indazol-5-yl)methanamine hydrochloride; 1H-Indazol-5-methanamine Hydrochloride; 1H-Indazole-5-methanamine Hydrochloride

Database IDs

• CAS Number: 943845-78-1
• PubChem SID: 164227494
• PubChem CID: 70701051

CALCULATED PROPERTIES

• Acid pKa: 13.555425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5516112
• LogD (pH = 7.4): -1.5131164
• Log P: 0.42207614
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 18.052803 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - I505500

Used in the preparation of amide containing heterobicyclic metalloprotease inhibitors.

REFERENCES

• Evangelista, M., et al.: Clin. Cancer Res., 12, 5924 (2006)
• Pazzaglia, S., et al.: Oncogene, 25, 5575 (2006)