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

• ChemBase ID: 117451
• Molecular Formular: C11H17N3S
• Molecular Mass: 223.33778
• Monoisotopic Mass: 223.11431856
• SMILES: n1c(C2CC2)csc1CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1scc(n1)C1CC1
• InChI: InChI=1S/C11H17N3S/c1-2-9(1)10-8-15-11(13-10)7-14-5-3-12-4-6-14/h8-9,12H,1-7H2
• InChIKey: UNUJCOXPHVGLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653148
• PubChem SID: 162102718
• PubChem CID: 33679614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0964363
• LogD (pH = 7.4): -0.7830716
• Log P: 1.0218399
• Molar Refractivity: 61.8822 cm^3
• Polarizability: 24.345337 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.127

Product Information

• Purity: 95+%