1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylpiperazine

• ChemBase ID: 39770
• Molecular Formular: C9H14ClN3S
• Molecular Mass: 231.74556
• Monoisotopic Mass: 231.05969614
• SMILES: c1(ncc(s1)CN1CCN(CC1)C)Cl
• Canonical SMILES: CN1CCN(CC1)Cc1cnc(s1)Cl
• InChI: InChI=1S/C9H14ClN3S/c1-12-2-4-13(5-3-12)7-8-6-11-9(10)14-8/h6H,2-5,7H2,1H3
• InChIKey: CQXQBPFZYUZAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylpiperazine
• Synonyms: 1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-4-methylpiperazine

Database IDs

• MDL Number: MFCD01568175
• PubChem SID: 161003077
• PubChem CID: 2765762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30490804
• LogD (pH = 7.4): 1.2250975
• Log P: 1.4670087
• Molar Refractivity: 60.6692 cm^3
• Polarizability: 23.487743 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86 °C @ 0.1mm Hg; 86°C/0.1mm

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%