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

• ChemBase ID: 25245
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(scc1c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C10H10N2S/c1-7-2-4-8(5-3-7)9-6-13-10(11)12-9/h2-6H,1H3,(H2,11,12)
• InChIKey: ARLHWYFAPHJCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Methylphenyl)-2-thiazolamine; 2-Amino-4-(p-tolyl)thiazole; 4-(4-Methylphenyl)-1,3-thiazol-2-amine; 2-Amino-4-(4-methylphenyl)-1,3-thiazole; 4-(4-Methylphenyl)-1,3-thiazol-2-amine; 4-p-Tolyl-thiazol-2-ylamine hydrobromide; 4-p-Tolyl-thiazol-2-ylamine; 4-(4-甲基苯基)-2-噻唑胺; 2-氨基-4-(对甲苯基)噻唑

Database IDs

• CAS Number: 24966-91-4; 2103-91-5
• MDL Number: MFCD01230891; MFCD00170264
• Beilstein Number: 143563
• PubChem SID: 160988552; 24878020
• PubChem CID: 244066

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.707079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0182672
• LogD (pH = 7.4): 3.0336597
• Log P: 3.0338597
• Molar Refractivity: 55.2455 cm^3
• Polarizability: 21.957148 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 132-136 °C(lit.); 134-138°C; 136 - 138°C
• Partition Coefficient: 2.386
• Hydrophobicity(logP): 2.826

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Salt Data: HBr
• Empirical Formula (Hill Notation): C10H10N2S

DETAILS

Sigma Aldrich - 534161

Packaging
1, 5 g in glass bottle