1,4-dioxa-9-thia-12-azadispiro[4.2.4?.2?]tetradecane-11-carboxylic acid

• ChemBase ID: 41230
• Molecular Formular: C11H17NO4S
• Molecular Mass: 259.32198
• Monoisotopic Mass: 259.08782903
• SMILES: N1C(C(=O)O)CSC21CCC1(OCCO1)CC2
• Canonical SMILES: OC(=O)C1CSC2(N1)CCC1(CC2)OCCO1
• InChI: InChI=1S/C11H17NO4S/c13-9(14)8-7-17-10(12-8)1-3-11(4-2-10)15-5-6-16-11/h8,12H,1-7H2,(H,13,14)
• InChIKey: JBVLAMYDJYTIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxa-9-thia-12-azadispiro[4.2.4?.2?]tetradecane-11-carboxylic acid; 1,4-dioxa-9-thia-12-azadispiro[4.2.4^{8}.2^{5}]tetradecane-11-carboxylic acid
• IUPAC Traditional name: 1,4-dioxa-9-thia-12-azadispiro[4.2.4?.2?]tetradecane-11-carboxylic acid; 1,4-dioxa-9-thia-12-azadispiro[4.2.4^{8}.2^{5}]tetradecane-11-carboxylic acid
• Synonyms: 1,4-dioxa-9-thia-12-azadispiro[4.2.4.2]tetradecane-11-carboxylic acid; 12-Aza-1,4-dioxa-9-thiadispiro[4.2.4.2]tetradecane-11-carboxylic acid; 1,4-Dioxa-9-thia-12-azadispiro[4.2.4.2]-tetradecane-11-carboxylic acid

Database IDs

• CAS Number: 1030253-98-5
• MDL Number: MFCD06411612
• PubChem SID: 162045993
• PubChem CID: 2763858

CALCULATED PROPERTIES

• Acid pKa: 1.6203728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7408103
• LogD (pH = 7.4): -1.7485777
• Log P: -1.7408442
• Molar Refractivity: 63.1288 cm^3
• Polarizability: 25.384584 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 °C; 201°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%