5-(trifluoromethyl)-1H-indazol-3-amine

• ChemBase ID: 39898
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: c12c(n[nH]c2ccc(c1)C(F)(F)F)N
• Canonical SMILES: FC(c1ccc2c(c1)c(N)n[nH]2)(F)F
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H,(H3,12,13,14)
• InChIKey: ZXZTZRVCWTWKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-indazol-3-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-indazol-3-amine
• Synonyms: 5-(Trifluoromethyl)-1H-indazol-3-amine; 5-(Trifluoromethyl)-1H-indazol-3-amine; 3-Amino-5-(trifluoromethyl)-1H-indazole 95%

Database IDs

• CAS Number: 2250-53-5
• MDL Number: MFCD01719740
• PubChem SID: 161003205
• PubChem CID: 16736

CALCULATED PROPERTIES

• Acid pKa: 15.233039
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9385387
• LogD (pH = 7.4): 1.9396733
• Log P: 1.9396877
• Molar Refractivity: 47.0607 cm^3
• Polarizability: 16.881336 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 118 °C; 114-118°C
• Hydrophobicity(logP): 2.348

Safety Information

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

Product Information

• Purity: > 95%; >95%; 95%; 98%