N,N-dimethyl-4-(1,3-thiazolidin-2-yl)aniline

• ChemBase ID: 14141
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: C1(NCCS1)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C1NCCS1)C
• InChI: InChI=1S/C11H16N2S/c1-13(2)10-5-3-9(4-6-10)11-12-7-8-14-11/h3-6,11-12H,7-8H2,1-2H3
• InChIKey: ISSWNDGJXPGDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(1,3-thiazolidin-2-yl)aniline
• IUPAC Traditional name: N,N-dimethyl-4-(1,3-thiazolidin-2-yl)aniline
• Synonyms: N,N-Dimethyl-4-(1,3-thiazolan-2-yl)aniline; N,N-Dimethyl-4-(1,3-thiazolidin-2-yl)aniline; Dimethyl-(4-thiazolidin-2-yl-phenyl)-amine

Database IDs

• CAS Number: 712-80-1
• MDL Number: MFCD00602263
• PubChem SID: 160977448
• PubChem CID: 120774

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33152077
• LogD (pH = 7.4): 1.4370922
• Log P: 2.1983218
• Molar Refractivity: 63.8701 cm^3
• Polarizability: 24.555574 Å^3
• Polar Surface Area: 15.27 Å^2

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C
• Partition Coefficient: 2.002

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%