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

• ChemBase ID: 268535
• Molecular Formular: C13H13FN2S
• Molecular Mass: 248.3191232
• Monoisotopic Mass: 248.07834765
• SMILES: c1(c(nc(s1)N)C1CC1)Cc1c(F)cccc1
• Canonical SMILES: Nc1nc(c(s1)Cc1ccccc1F)C1CC1
• InChI: InChI=1S/C13H13FN2S/c14-10-4-2-1-3-9(10)7-11-12(8-5-6-8)16-13(15)17-11/h1-4,8H,5-7H2,(H2,15,16)
• InChIKey: VBFBPWQRGOPQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622140
• PubChem SID: 164324445
• PubChem CID: 47003341

CALCULATED PROPERTIES

• Acid pKa: 17.428797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6562614
• LogD (pH = 7.4): 3.763891
• Log P: 3.7654643
• Molar Refractivity: 67.3225 cm^3
• Polarizability: 24.9825 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%