4-(1H-indol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 17024
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1(c2c([nH]c1)cccc2)c1csc(n1)N
• Canonical SMILES: Nc1scc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H9N3S/c12-11-14-10(6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H2,12,14)
• InChIKey: ZACIGHHWMWRYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1H-indol-3-yl)thiazol-2-amine; 4-(1H-Indol-3-yl)-thiazol-2-ylamine; 4-(1H-indol-3-yl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 22258-56-6
• MDL Number: MFCD00449605
• PubChem SID: 160980331
• PubChem CID: 804966

CALCULATED PROPERTIES

• Acid pKa: 14.579101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6061165
• LogD (pH = 7.4): 2.6190329
• Log P: 2.6192002
• Molar Refractivity: 61.2908 cm^3
• Polarizability: 25.43812 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.472

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%