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

• ChemBase ID: 30764
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: c1(ncc(s1)Cc1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)Cc1cnc(s1)N
• InChI: InChI=1S/C10H9FN2S/c11-8-3-1-2-7(4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
• InChIKey: TZTVOZBUYKWEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884497-40-9
• MDL Number: MFCD05863658
• PubChem SID: 160994071
• PubChem CID: 3387134

CALCULATED PROPERTIES

• Acid pKa: 17.429588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6600978
• LogD (pH = 7.4): 2.8510606
• Log P: 2.854298
• Molar Refractivity: 55.3318 cm^3
• Polarizability: 20.283377 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.388

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H9FN2S

DETAILS

Sigma Aldrich - CBR00112

Other Notes
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Legal Information
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