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

• ChemBase ID: 26252
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: n1c(csc1N)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Nc1scc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14/h1-5H,(H2,10,11)
• InChIKey: CHBDOPARQRNCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-Nitrophenyl)-1,3-thiazol-2-amine; 2-Amino-4-(3-nitrophenyl)-1,3-thiazole; 4-(3-Nitrophenyl)-1,3-thiazol-2-amine; 4-(3-Nitro-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 57493-24-0
• MDL Number: MFCD00022455
• PubChem SID: 160989559
• PubChem CID: 613504

CALCULATED PROPERTIES

• Acid pKa: 16.69497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4452155
• LogD (pH = 7.4): 2.4602275
• Log P: 2.4604225
• Molar Refractivity: 57.529 cm^3
• Polarizability: 22.058626 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Partition Coefficient: 2.06
• Hydrophobicity(logP): 2.089

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%