4-[(tert-butoxy)carbonyl]thiomorpholine-3-carboxylic acid

• ChemBase ID: 77143
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: N1(CCSCC1C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CSCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: CTDIKDIZNAGMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]thiomorpholine-3-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid
• Synonyms: 4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid; Thiomorpholine-3-carboxylic acid, N-BOC protected

Database IDs

• CAS Number: 128453-98-5
• MDL Number: MFCD02683067
• PubChem SID: 162042017
• PubChem CID: 2756831

CALCULATED PROPERTIES

• Acid pKa: 3.9012456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46308166
• LogD (pH = 7.4): -2.0715342
• Log P: 1.141413
• Molar Refractivity: 60.8785 cm^3
• Polarizability: 23.996986 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%