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

• ChemBase ID: 14474
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c1(c2c([nH]c1C)cccc2)c1csc(n1)N
• Canonical SMILES: Nc1scc(n1)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C12H11N3S/c1-7-11(10-6-16-12(13)15-10)8-4-2-3-5-9(8)14-7/h2-6,14H,1H3,(H2,13,15)
• InChIKey: HBRJCZSXULOKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50825-19-9
• MDL Number: MFCD01021198
• PubChem SID: 160977781
• PubChem CID: 804960

CALCULATED PROPERTIES

• Acid pKa: 14.795181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.805828
• LogD (pH = 7.4): 2.8185964
• Log P: 2.8187616
• Molar Refractivity: 66.4405 cm^3
• Polarizability: 27.200987 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.671

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%