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

• ChemBase ID: 11235
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H13NO6S/c13-11(14)3-4-12-19(15,16)8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7,12H,3-6H2,(H,13,14)
• InChIKey: MBRBEMMVLHFBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)propanoic acid
• Synonyms: 3-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-propionic acid; N-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-β-alanine; N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-beta-alanine

Database IDs

• CAS Number: 306278-42-2
• MDL Number: MFCD00706444
• PubChem SID: 160974542
• PubChem CID: 2851824

CALCULATED PROPERTIES

• Acid pKa: 2.9089327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.513737
• LogD (pH = 7.4): -3.453903
• Log P: 0.031081222
• Molar Refractivity: 64.854 cm^3
• Polarizability: 26.14529 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Partition Coefficient: 0.189
• Hydrophobicity(logP): 1.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%