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

• ChemBase ID: 146174
• Molecular Formular: C23H36N2S
• Molecular Mass: 372.61034
• Monoisotopic Mass: 372.25992016
• SMILES: CCCCCCCCCCCCCCc1c(nc(s1)N)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCc1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C23H36N2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21-22(25-23(24)26-21)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3,(H2,24,25)
• InChIKey: WYDPIVMKULHMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-tetradecyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-phenyl-5-tetradecyl-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-phenyl-5-tetradecylthiazole; 2-氨基-4-苯基-5-十四烷基噻唑

Database IDs

• CAS Number: 64415-14-1
• EC Number: 264-881-5
• MDL Number: MFCD00005328
• PubChem SID: 162240373; 24848488
• PubChem CID: 73234

CALCULATED PROPERTIES

• Acid pKa: 17.567823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.902796
• LogD (pH = 7.4): 8.945123
• Log P: 8.945692
• Molar Refractivity: 114.9966 cm^3
• Polarizability: 45.95918 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C23H36N2S

DETAILS

Sigma Aldrich - 141054

Packaging
5 g in glass bottle