4-(4-iodophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 116205
• Molecular Formular: C9H7IN2S
• Molecular Mass: 302.13475
• Monoisotopic Mass: 301.93746723
• SMILES: n1c(scc1c1ccc(cc1)I)N
• Canonical SMILES: Ic1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C9H7IN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: CBCNLOOXYGEQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-iodophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-iodophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD00296989
• PubChem SID: 162101173
• PubChem CID: 828165

CALCULATED PROPERTIES

• Acid pKa: 16.703001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4339056
• LogD (pH = 7.4): 3.4491842
• Log P: 3.4493828
• Molar Refractivity: 63.5668 cm^3
• Polarizability: 25.25103 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.27

Product Information

• Purity: 95+%