3-[4-(aminomethyl)-1,3-thiazol-2-yl]aniline

• ChemBase ID: 810852
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: Nc1cc(ccc1)c1scc(n1)CN
• Canonical SMILES: NCc1csc(n1)c1cccc(c1)N
• InChI: InChI=1S/C10H11N3S/c11-5-9-6-14-10(13-9)7-2-1-3-8(12)4-7/h1-4,6H,5,11-12H2
• InChIKey: QUXOFRGYFWHYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(aminomethyl)-1,3-thiazol-2-yl]aniline
• IUPAC Traditional name: 3-[4-(aminomethyl)-1,3-thiazol-2-yl]aniline
• Synonyms: 3-(4-AMINOMETHYL-THIAZOL-2-YL)-PHENYLAMINE

Database IDs

• CAS Number: 885280-76-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.541896
• LogD (pH = 7.4): 0.12502742
• Log P: 1.0351232
• Molar Refractivity: 69.0196 cm^3
• Polarizability: 22.883926 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%