4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 87495
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: s1c(nc(c1C)c1ccc(cc1)Br)N
• Canonical SMILES: Brc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C10H9BrN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H2,12,13)
• InChIKey: ULSZADQFOHESKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Bromophenyl)-5-methyl-1,3-thiazol-2-amine; 2-Amino-4-(4-bromophenyl)-5-methyl-1,3-thiazole; 2-Amino-4-(4-bromophenyl)-5-methylthiazole; 4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 65705-44-4
• MDL Number: MFCD00170268
• PubChem SID: 162074538
• PubChem CID: 716980

CALCULATED PROPERTIES

• Acid pKa: 17.666767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8832262
• LogD (pH = 7.4): 3.9343567
• Log P: 3.9350517
• Molar Refractivity: 62.8834 cm^3
• Polarizability: 24.66823 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-153 °C; 151-153°C
• Hydrophobicity(logP): 3.398

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37-60; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H9BrN2S

DETAILS

Sigma Aldrich - 717851

Packaging
1 g in glass bottle