sodium 3-[(4-sulfamoylphenyl)carbamoyl]propanoate hydrate

• ChemBase ID: 145193
• Molecular Formular: C10H13N2NaO6S
• Molecular Mass: 312.27479
• Monoisotopic Mass: 312.03920143
• SMILES: c1cc(ccc1NC(=O)CCC(=O)[O-])S(=O)(=O)N.O.[Na+]
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)CCC(=O)[O-].O.[Na+]
• InChI: InChI=1S/C10H12N2O5S.Na.H2O/c11-18(16,17)8-3-1-7(2-4-8)12-9(13)5-6-10(14)15;;/h1-4H,5-6H2,(H,12,13)(H,14,15)(H2,11,16,17);;1H2/q;+1;/p-1
• InChIKey: LSBMFQFMTFDVQZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[(4-sulfamoylphenyl)carbamoyl]propanoate hydrate
• IUPAC Traditional name: sodium 3-[(4-sulfamoylphenyl)carbamoyl]propanoate hydrate
• Synonyms: N-Succinyl sulfanilamide sodium salt hydrate; N-琥珀酰磺胺 钠盐 水合物

Database IDs

• CAS Number: 93777-01-6
• EC Number: 298-028-3
• MDL Number: MFCD03427079
• PubChem SID: 162239403; 24878912
• PubChem CID: 23712135

CALCULATED PROPERTIES

• Acid pKa: 3.3723063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4721885
• LogD (pH = 7.4): -3.7684138
• Log P: -0.3581503
• Molar Refractivity: 74.8093 cm^3
• Polarizability: 24.73904 Å^3
• Polar Surface Area: 129.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-289 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H4(SO2NH2)NHCOCH2CH2COONa·xH2O

DETAILS

Sigma Aldrich - 546666

Packaging
5, 25 g in glass bottle