5-methyl-4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 17733
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(c(sc1N)C)c1ccccc1
• Canonical SMILES: Nc1sc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C10H10N2S/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)
• InChIKey: HTXQOROHFFYFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-4-phenyl-1,3-thiazol-2-amine
• Synonyms: 5-Methyl-4-phenyl-thiazol-2-ylamine; 2-Amino-5-methyl-4-phenyl-1,3-thiazole 97%; 5-Methyl-4-phenyl-2-thiazolamine; 2-Amino-5-methyl-4-phenylthiazole; 5-methyl-4-phenyl-1,3-thiazol-2-amine; 5-甲基-4-苯基-噻唑-2-胺; 2-氨基-5-甲基-4-苯基噻唑

Database IDs

• CAS Number: 30709-67-2
• MDL Number: MFCD00617257
• PubChem SID: 160981040; 24884357
• PubChem CID: 96129

CALCULATED PROPERTIES

• Acid pKa: 17.66716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1144366
• LogD (pH = 7.4): 3.1656036
• Log P: 3.166299
• Molar Refractivity: 55.2606 cm^3
• Polarizability: 21.954784 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-112°C; 122-126 °C; 122-126°C
• Hydrophobicity(logP): 2.526

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XJ2650000
• 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; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H10N2S

DETAILS

Sigma Aldrich - 658480

Packaging
1, 10 g in glass bottle