2-{4-[2-(hydroxymethyl)phenoxy]benzenesulfonamido}-3-methylbutanoic acid

• ChemBase ID: 297280
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1CO
• Canonical SMILES: OCc1ccccc1Oc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C18H21NO6S/c1-12(2)17(18(21)22)19-26(23,24)15-9-7-14(8-10-15)25-16-6-4-3-5-13(16)11-20/h3-10,12,17,19-20H,11H2,1-2H3,(H,21,22)
• InChIKey: QUJDSCIXRNMRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(hydroxymethyl)phenoxy]benzenesulfonamido}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{4-[2-(hydroxymethyl)phenoxy]benzenesulfonamido}-3-methylbutanoic acid
• Synonyms: N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-DL-valine; N-[4-(2-甲氧基苯氧基)苯磺酰基]缬氨酸

Database IDs

• CAS Number: 1240405-74-6
• MDL Number: MFCD07433674
• PubChem SID: 180682811
• PubChem CID: 73995174

CALCULATED PROPERTIES

• Acid pKa: 2.8220956
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1514991
• LogD (pH = 7.4): -1.0225855
• Log P: 2.4701328
• Molar Refractivity: 95.7434 cm^3
• Polarizability: 38.159756 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°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: 96%