4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)butanoic acid

• ChemBase ID: 11234
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H15NO6S/c14-12(15)2-1-5-13-20(16,17)9-3-4-10-11(8-9)19-7-6-18-10/h3-4,8,13H,1-2,5-7H2,(H,14,15)
• InChIKey: DGXXDRKDKYCRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)butanoic acid
• Synonyms: 4-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-butyric acid; 4-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]butanoic acid

Database IDs

• CAS Number: 300571-94-2
• MDL Number: MFCD01124441
• PubChem SID: 160974541
• PubChem CID: 3135839

CALCULATED PROPERTIES

• Acid pKa: 3.0815678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0679574
• LogD (pH = 7.4): -3.1448588
• Log P: 0.31974244
• Molar Refractivity: 69.609 cm^3
• Polarizability: 27.962187 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.373

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%