4-[2-(morpholin-4-yl)-1,3-thiazol-4-yl]aniline

• ChemBase ID: 18653
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: c1(nc(cs1)c1ccc(N)cc1)N1CCOCC1
• Canonical SMILES: Nc1ccc(cc1)c1csc(n1)N1CCOCC1
• InChI: InChI=1S/C13H15N3OS/c14-11-3-1-10(2-4-11)12-9-18-13(15-12)16-5-7-17-8-6-16/h1-4,9H,5-8,14H2
• InChIKey: JIQAIHSQSXBLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholin-4-yl)-1,3-thiazol-4-yl]aniline
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)-1,3-thiazol-4-yl]aniline
• Synonyms: 4-(2-Morpholin-4-yl-thiazol-4-yl)-phenylamine

Database IDs

• MDL Number: MFCD06660602
• PubChem SID: 160981960
• PubChem CID: 3831463

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4064832
• LogD (pH = 7.4): 2.4099376
• Log P: 2.4099817
• Molar Refractivity: 73.7074 cm^3
• Polarizability: 28.64079 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.963

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%