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

• ChemBase ID: 810857
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: c1(ccc(cc1)c1scc(n1)CN)O
• Canonical SMILES: NCc1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C10H10N2OS/c11-5-8-6-14-10(12-8)7-1-3-9(13)4-2-7/h1-4,6,13H,5,11H2
• InChIKey: QVQSIXWDPQPVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 858009-29-7

CALCULATED PROPERTIES

• Acid pKa: 9.299842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0111034
• LogD (pH = 7.4): 0.6466964
• Log P: 1.3032981
• Molar Refractivity: 66.3001 cm^3
• Polarizability: 22.341661 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%