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

• ChemBase ID: 42373
• Molecular Formular: C9H13ClN2S
• Molecular Mass: 216.73092
• Monoisotopic Mass: 216.04879711
• SMILES: c1(ncc(s1)CN1CCCCC1)Cl
• Canonical SMILES: Clc1ncc(s1)CN1CCCCC1
• InChI: InChI=1S/C9H13ClN2S/c10-9-11-6-8(13-9)7-12-4-2-1-3-5-12/h6H,1-5,7H2
• InChIKey: QDFNRYQWJPYGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine
• Synonyms: 1-[(2-Chloro-1,3-thiazol-5-yl)methyl]piperidine; 2-Chloro-5-[(piperidin-1-yl)methyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD01443899
• PubChem SID: 162047136
• PubChem CID: 1487532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8680972
• LogD (pH = 7.4): 2.294995
• Log P: 2.4702551
• Molar Refractivity: 56.7611 cm^3
• Polarizability: 21.958263 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C @ 0.1mBar; 102°C/0.08mm; 102°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%