2-(N-methyl2,3-dihydro-1,4-benzodioxine-6-sulfonamido)acetic acid

• ChemBase ID: 11232
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C11H13NO6S/c1-12(7-11(13)14)19(15,16)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
• InChIKey: DSJUQKNWXHWJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl2,3-dihydro-1,4-benzodioxine-6-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl2,3-dihydro-1,4-benzodioxine-6-sulfonamido)acetic acid
• Synonyms: [(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-methyl-amino]-acetic acid; [(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)(methyl)amino]acetic acid

Database IDs

• CAS Number: 425659-61-6
• MDL Number: MFCD02225806
• PubChem SID: 160974539
• PubChem CID: 2893755

CALCULATED PROPERTIES

• Acid pKa: 2.6099117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7832046
• LogD (pH = 7.4): -3.488529
• Log P: 0.01774455
• Molar Refractivity: 65.0513 cm^3
• Polarizability: 26.145075 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%