N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide

• ChemBase ID: 43100
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: n1c(scc1c1ccc(NC(=O)C)cc1)N
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C11H11N3OS/c1-7(15)13-9-4-2-8(3-5-9)10-6-16-11(12)14-10/h2-6H,1H3,(H2,12,14)(H,13,15)
• InChIKey: VBBNSESFUHRMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide
• Synonyms: 4-(4-Acetamidophenyl)-2-aminothiazol; 4-(4-Acetamidophenyl)-2-aminothiazole; N-[4-(2-Amino-1,3-thiazol-4-yl)phenyl]acetamide; N-(4-(2-aminothiazol-4-yl)phenyl)acetamide; 4-(4-Acetamidophenyl)-2-thiazolamine; 4-(4-乙酰氨基苯基)-2-氨基噻唑

Database IDs

• CAS Number: 21674-96-4
• MDL Number: MFCD00207103
• PubChem SID: 24883961; 162047863
• PubChem CID: 519881

CALCULATED PROPERTIES

• Acid pKa: 14.012876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7426018
• LogD (pH = 7.4): 1.7579491
• Log P: 1.7581487
• Molar Refractivity: 65.0673 cm^3
• Polarizability: 25.053644 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252°C; 251 - 252 °C; 251-212°C; 252-256 °C
• Hydrophobicity(logP): 1.524

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C11H11N3OS

DETAILS

Sigma Aldrich - 653527

Packaging
1, 5 g in glass bottle