1-(4-methyl-1,3-thiazol-2-yl)azepane

• ChemBase ID: 56240
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: n1c(N2CCCCCC2)scc1C
• Canonical SMILES: Cc1csc(n1)N1CCCCCC1
• InChI: InChI=1S/C10H16N2S/c1-9-8-13-10(11-9)12-6-4-2-3-5-7-12/h8H,2-7H2,1H3
• InChIKey: PRQXADOOORIULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-2-yl)azepane
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-2-yl)azepane
• Synonyms: 1-(4-Methyl-1,3-thiazol-2-yl)azepane

Database IDs

• MDL Number: MFCD12197733
• PubChem SID: 162061003
• PubChem CID: 45790881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8492117
• LogD (pH = 7.4): 2.8506196
• Log P: 2.8506374
• Molar Refractivity: 56.5028 cm^3
• Polarizability: 21.311821 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false