4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 807438
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: Nc1scc(n1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C10H11N3S/c11-5-7-1-3-8(4-2-7)9-6-14-10(12)13-9/h1-4,6H,5,11H2,(H2,12,13)
• InChIKey: YGXAFKJKGUIHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(4-AMINOMETHYL-PHENYL)-THIAZOL-2-YLAMINE

CALCULATED PROPERTIES

• Acid pKa: 16.703321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3478273
• LogD (pH = 7.4): -0.33908436
• Log P: 1.6462067
• Molar Refractivity: 58.6777 cm^3
• Polarizability: 23.55546 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%