2-chloro-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 249502
• Molecular Formular: C11H16ClN3OS
• Molecular Mass: 273.78224
• Monoisotopic Mass: 273.07026083
• SMILES: n1c(csc1C)CN1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C11H16ClN3OS/c1-9-13-10(8-17-9)7-14-2-4-15(5-3-14)11(16)6-12/h8H,2-7H2,1H3
• InChIKey: VHSRJGNTRGGGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-(chloroacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD06655858
• PubChem SID: 164305412
• PubChem CID: 4962435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29946083
• LogD (pH = 7.4): 0.38807443
• Log P: 0.3893297
• Molar Refractivity: 68.8021 cm^3
• Polarizability: 26.65691 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210°C
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%