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

• ChemBase ID: 256574
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: s1c(ncc1c1ccccc1)N
• Canonical SMILES: Nc1ncc(s1)c1ccccc1
• InChI: InChI=1S/C9H8N2S/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
• InChIKey: LSLUWQIENURREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39136-63-5
• MDL Number: MFCD00022451
• PubChem SID: 164312484
• PubChem CID: 873119

CALCULATED PROPERTIES

• Acid pKa: 17.138802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0454407
• LogD (pH = 7.4): 2.1300764
• Log P: 2.131294
• Molar Refractivity: 50.3604 cm^3
• Polarizability: 20.1976 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%; 95+%; 98%