ethyl 1-thia-4-azaspiro[4.4]nonane-3-carboxylate hydrochloride

• ChemBase ID: 51002
• Molecular Formular: C10H18ClNO2S
• Molecular Mass: 251.77342
• Monoisotopic Mass: 251.0746775
• SMILES: N1C(C(=O)OCC)CSC21CCCC2.Cl
• Canonical SMILES: CCOC(=O)C1CSC2(N1)CCCC2.Cl
• InChI: InChI=1S/C10H17NO2S.ClH/c1-2-13-9(12)8-7-14-10(11-8)5-3-4-6-10;/h8,11H,2-7H2,1H3;1H
• InChIKey: HJQBXQVPWALXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-thia-4-azaspiro[4.4]nonane-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-thia-4-azaspiro[4.4]nonane-3-carboxylate hydrochloride
• Synonyms: Ethyl 1-thia-4-azaspiro[4.4]nonane-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD14584823
• PubChem SID: 162055765
• PubChem CID: 50853182

CALCULATED PROPERTIES

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5271908
• LogD (pH = 7.4): 1.7041945
• Log P: 1.7069904
• Molar Refractivity: 57.1545 cm^3
• Polarizability: 23.05888 Å^3

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%