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

• ChemBase ID: 42511
• Molecular Formular: C10H15ClN2S
• Molecular Mass: 230.7575
• Monoisotopic Mass: 230.06444717
• SMILES: c1(ncc(s1)CN1CCCCCC1)Cl
• Canonical SMILES: Clc1ncc(s1)CN1CCCCCC1
• InChI: InChI=1S/C10H15ClN2S/c11-10-12-7-9(14-10)8-13-5-3-1-2-4-6-13/h7H,1-6,8H2
• InChIKey: XNLFSVRNYLIVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659601
• PubChem SID: 162047274
• PubChem CID: 2764469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8591903
• LogD (pH = 7.4): 2.522135
• Log P: 2.914824
• Molar Refractivity: 61.3621 cm^3
• Polarizability: 23.792356 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C @ 0 mBar; 110°C/0.5mm

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%