2-(1H-indazol-4-yl)ethan-1-amine

• ChemBase ID: 87461
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1cc2c(cccc2[nH]1)CCN
• Canonical SMILES: NCCc1cccc2c1cn[nH]2
• InChI: InChI=1S/C9H11N3/c10-5-4-7-2-1-3-9-8(7)6-11-12-9/h1-3,6H,4-5,10H2,(H,11,12)
• InChIKey: DSXQBFDOUSELHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indazol-4-yl)ethanamine
• Synonyms: 2-(1H-Indazol-4-yl)ethylamine; 4-(2-Aminoethyl)-1H-indazole

Database IDs

• PubChem SID: 162104509
• PubChem CID: 44119255

CALCULATED PROPERTIES

• Acid pKa: 13.75858
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2943516
• LogD (pH = 7.4): -1.5247194
• Log P: 0.71073735
• Molar Refractivity: 49.3015 cm^3
• Polarizability: 19.81991 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant