5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 12766
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: c1nc(sc1Cc1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)Cc1cnc(s1)N
• InChI: InChI=1S/C10H9FN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
• InChIKey: KIZWUMGELVDUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(4-Fluoro-benzyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 315241-39-5
• MDL Number: MFCD02214714
• PubChem SID: 160976073
• PubChem CID: 703479

CALCULATED PROPERTIES

• Acid pKa: 17.438658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.658229
• LogD (pH = 7.4): 2.8510199
• Log P: 2.854298
• Molar Refractivity: 55.3318 cm^3
• Polarizability: 20.282915 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.439

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%