2-(1H-indazol-6-yl)ethan-1-amine

• ChemBase ID: 87463
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1cc2ccc(cc2[nH]1)CCN
• Canonical SMILES: NCCc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C9H11N3/c10-4-3-7-1-2-8-6-11-12-9(8)5-7/h1-2,5-6H,3-4,10H2,(H,11,12)
• InChIKey: WPDRJEQNMNFKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-6-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indazol-6-yl)ethanamine
• Synonyms: 2-(1H-Indazol-6-yl)ethylamine; 6-(2-Aminoethyl)-1H-indazole

Database IDs

• PubChem SID: 162104519
• PubChem CID: 44119256

CALCULATED PROPERTIES

• Acid pKa: 13.724326
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2972543
• LogD (pH = 7.4): -1.5653815
• Log P: 0.71073735
• Molar Refractivity: 49.3015 cm^3
• Polarizability: 19.819647 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant