ethyl thiomorpholine-3-carboxylate hydrochloride

• ChemBase ID: 90211
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: N1CCSCC1C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1CSCCN1.Cl
• InChI: InChI=1S/C7H13NO2S.ClH/c1-2-10-7(9)6-5-11-4-3-8-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: QQRCEZBURAQLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl thiomorpholine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl thiomorpholine-3-carboxylate hydrochloride
• Synonyms: Ethyl thiomorpholine-3-carboxylate hydrochloride; 3-(Ethoxycarbonyl)thiomorpholine hydrochloride; Ethyl 1,4-thiazinane-3-carboxylate hydrochloride

Database IDs

• CAS Number: 159381-07-4
• MDL Number: MFCD00107968
• PubChem SID: 162077049
• PubChem CID: 17433447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.022825565
• LogD (pH = 7.4): 0.35452327
• Log P: 0.3609219
• Molar Refractivity: 45.4011 cm^3
• Polarizability: 18.264845 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C; 174 - 177°C
• Hydrophobicity(logP): 0.837

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 90%; 95%
• Salt Data: HCl