1,3-dimethyl 2-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]propanedioate

• ChemBase ID: 40324
• Molecular Formular: C16H20N2O8S
• Molecular Mass: 400.4036
• Monoisotopic Mass: 400.09403661
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])C(C(=O)OC)C(=O)OC)S(=O)(=O)N1CCCCC1
• Canonical SMILES: COC(=O)C(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCCC1)C(=O)OC
• InChI: InChI=1S/C16H20N2O8S/c1-25-15(19)14(16(20)26-2)12-7-6-11(10-13(12)18(21)22)27(23,24)17-8-4-3-5-9-17/h6-7,10,14H,3-5,8-9H2,1-2H3
• InChIKey: OIBQIPRBFBRZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]propanedioate
• Synonyms: Dimethyl 2-[2-nitro-4-(piperidinosulfonyl)phenyl]-malonate; dimethyl 2-[2-nitro-4-(piperidinosulfonyl)phenyl]malonate

Database IDs

• MDL Number: MFCD04124523
• PubChem SID: 162045087
• PubChem CID: 2763451

CALCULATED PROPERTIES

• Acid pKa: 8.522064
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.480782
• LogD (pH = 7.4): 1.4496053
• Log P: 1.4811943
• Molar Refractivity: 94.6135 cm^3
• Polarizability: 36.925213 Å^3
• Polar Surface Area: 135.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%