1-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazine

• ChemBase ID: 258066
• Molecular Formular: C9H17N3S
• Molecular Mass: 199.31638
• Monoisotopic Mass: 199.11431856
• SMILES: C1(=NCC(S1)(C)C)N1CCNCC1
• Canonical SMILES: CC1(C)CN=C(S1)N1CCNCC1
• InChI: InChI=1S/C9H17N3S/c1-9(2)7-11-8(13-9)12-5-3-10-4-6-12/h10H,3-7H2,1-2H3
• InChIKey: BKUDSGWZPKYESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazine
• Synonyms: 5,5-dimethyl-2-(piperazin-1-yl)-4,5-dihydro-1,3-thiazole; 1-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazine

Database IDs

• CAS Number: 303798-21-2
• MDL Number: MFCD00573078
• PubChem SID: 164313976
• PubChem CID: 818281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8137362
• LogD (pH = 7.4): -0.59991145
• Log P: 0.8550865
• Molar Refractivity: 57.5214 cm^3
• Polarizability: 22.326101 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%