1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine

• ChemBase ID: 115889
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1c(scc1C)CN1CCNCC1
• Canonical SMILES: Cc1csc(n1)CN1CCNCC1
• InChI: InChI=1S/C9H15N3S/c1-8-7-13-9(11-8)6-12-4-2-10-3-5-12/h7,10H,2-6H2,1H3
• InChIKey: JZBJFMUAZJMOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine
• Synonyms: 1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine hydrochloride; 1-(4-Methyl-thiazol-2-ylmethyl)-; 1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD11007746
• PubChem SID: 162100469
• PubChem CID: 43841554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8781896
• LogD (pH = 7.4): -1.5640755
• Log P: 0.24204363
• Molar Refractivity: 54.483 cm^3
• Polarizability: 21.391575 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.224
• Hydrophobicity(logP): 0.718

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl