2-(1H-indazol-3-yl)ethan-1-amine

• ChemBase ID: 288224
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: NCCc1n[nH]c2c1cccc2
• Canonical SMILES: NCCc1n[nH]c2c1cccc2
• InChI: InChI=1S/C9H11N3/c10-6-5-9-7-3-1-2-4-8(7)11-12-9/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: YTADWSDGULTVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indazol-3-yl)ethanamine
• Synonyms: 2-(1H-Indazol-3-yl)ethanamine; 1H-INDAZOLE-3-ETHANAMINE

Database IDs

• CAS Number: 6814-68-2
• PubChem SID: 180673755
• PubChem CID: 22639563

CALCULATED PROPERTIES

• Acid pKa: 14.179971
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2505665
• LogD (pH = 7.4): -1.3377601
• Log P: 0.74056077
• Molar Refractivity: 48.7237 cm^3
• Polarizability: 19.81936 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%