1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine

• ChemBase ID: 271323
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1c(sc(c1)CN1CCNCC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCNCC1
• InChI: InChI=1S/C9H15N3S/c1-8-11-6-9(13-8)7-12-4-2-10-3-5-12/h6,10H,2-5,7H2,1H3
• InChIKey: JBVOQOLBRWVANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine
• Synonyms: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD14681605
• PubChem SID: 164327233
• PubChem CID: 52319808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8461423
• LogD (pH = 7.4): -1.5242227
• Log P: 0.29301116
• Molar Refractivity: 54.7893 cm^3
• Polarizability: 21.39317 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.718

Product Information

• Purity: 95%