1-(1H-indazol-4-yl)ethan-1-amine

• ChemBase ID: 87450
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1cc2c(cccc2[nH]1)C(C)N
• Canonical SMILES: CC(c1cccc2c1cn[nH]2)N
• InChI: InChI=1S/C9H11N3/c1-6(10)7-3-2-4-9-8(7)5-11-12-9/h2-6H,10H2,1H3,(H,11,12)
• InChIKey: PZHSBPNNDBCETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1H-indazol-4-yl)ethanamine
• Synonyms: 1-(1H-Indazol-4-yl)ethylamine; 4-(1-Aminoethyl)-1H-indazole

Database IDs

• PubChem SID: 162104536
• PubChem CID: 44119237

CALCULATED PROPERTIES

• Acid pKa: 13.492887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.17271
• LogD (pH = 7.4): -1.489607
• Log P: 0.8386511
• Molar Refractivity: 48.9653 cm^3
• Polarizability: 19.900364 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant