3-[N-(2-carboxyethyl)4-methylbenzenesulfonamido]propanoic acid

• ChemBase ID: 295734
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: Cc1ccc(cc1)S(=O)(=O)N(CCC(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)CCC(=O)O
• InChI: InChI=1S/C13H17NO6S/c1-10-2-4-11(5-3-10)21(19,20)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
• InChIKey: LBANXBGLPMAEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(2-carboxyethyl)4-methylbenzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[N-(2-carboxyethyl)4-methylbenzenesulfonamido]propanoic acid
• Synonyms: N-p-Toluenesulfonylimino-3,3'-dipropionic acid; N-对甲苯磺酰咪唑-3,3'-二丙酸

Database IDs

• CAS Number: 5446-58-2
• EC Number: 226-660-1
• MDL Number: MFCD00045941
• Beilstein Number: 2820711
• PubChem SID: 180681265
• PubChem CID: 79524

CALCULATED PROPERTIES

• Acid pKa: 3.1860917
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9690077
• LogD (pH = 7.4): -5.75167
• Log P: 0.97004217
• Molar Refractivity: 74.6185 cm^3
• Polarizability: 29.604515 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%