3-phenyl-1,2-thiazol-5-amine

• ChemBase ID: 275500
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1c(nsc1N)c1ccccc1
• Canonical SMILES: Nc1snc(c1)c1ccccc1
• InChI: InChI=1S/C9H8N2S/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2
• InChIKey: DHGKYVMNSHRALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2-thiazol-5-amine
• IUPAC Traditional name: 3-phenyl-1,2-thiazol-5-amine
• Synonyms: 3-phenyl-1,2-thiazol-5-amine; 3-phenylisothiazol-5-amine

Database IDs

• CAS Number: 14208-52-7
• MDL Number: MFCD07382685
• PubChem SID: 164331410
• PubChem CID: 12603879

CALCULATED PROPERTIES

• Acid pKa: 19.109772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3060498
• LogD (pH = 7.4): 2.3129168
• Log P: 2.313005
• Molar Refractivity: 50.6235 cm^3
• Polarizability: 20.201918 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%; 97%