4-phenyl-1,3-thiazol-5-amine

• ChemBase ID: 266645
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1(c(scn1)N)c1ccccc1
• Canonical SMILES: Nc1scnc1c1ccccc1
• InChI: InChI=1S/C9H8N2S/c10-9-8(11-6-12-9)7-4-2-1-3-5-7/h1-6H,10H2
• InChIKey: FWBPWYBJDHHKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazol-5-amine
• IUPAC Traditional name: 4-phenyl-1,3-thiazol-5-amine
• Synonyms: 4-phenyl-1,3-thiazol-5-amine

Database IDs

• MDL Number: MFCD15209714
• PubChem SID: 164322555
• PubChem CID: 47002767

CALCULATED PROPERTIES

• Acid pKa: 19.709381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0012462
• LogD (pH = 7.4): 2.0021725
• Log P: 2.0021844
• Molar Refractivity: 49.8909 cm^3
• Polarizability: 20.193413 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%