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

• ChemBase ID: 25015
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C10H9FN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H2,12,13)
• InChIKey: KPOAMSWZRRKBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 2928-00-9
• MDL Number: MFCD02663854
• PubChem SID: 160988322
• PubChem CID: 1229841

CALCULATED PROPERTIES

• Acid pKa: 17.66974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2569146
• LogD (pH = 7.4): 3.3083024
• Log P: 3.309001
• Molar Refractivity: 55.477 cm^3
• Polarizability: 21.589647 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Partition Coefficient: 2.904
• Hydrophobicity(logP): 2.678

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%