sodium 3-[(3,5-dimethoxyphenyl)amino]-2-hydroxypropane-1-sulfonate

• ChemBase ID: 130574
• Molecular Formular: C11H16NNaO6S
• Molecular Mass: 313.30261
• Monoisotopic Mass: 313.05960252
• SMILES: COc1cc(cc(c1)OC)NCC(CS(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: COc1cc(NCC(CS(=O)(=O)[O-])O)cc(c1)OC.[Na+]
• InChI: InChI=1S/C11H17NO6S.Na/c1-17-10-3-8(4-11(5-10)18-2)12-6-9(13)7-19(14,15)16;/h3-5,9,12-13H,6-7H2,1-2H3,(H,14,15,16);/q;+1/p-1
• InChIKey: SVLRFMQGKVFRTB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[(3,5-dimethoxyphenyl)amino]-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: sodium 3-[(3,5-dimethoxyphenyl)amino]-2-hydroxypropane-1-sulfonate
• Synonyms: HDAOS; N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt; N-(2-羟基-3-磺丙基)-3,5-二甲氧基苯胺 钠盐

Database IDs

• CAS Number: 82692-88-4
• MDL Number: MFCD00063425
• PubChem SID: 24895412; 162224852
• PubChem CID: 23666667

CALCULATED PROPERTIES

• Acid pKa: -1.3791953
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7293253
• LogD (pH = 7.4): -2.853909
• Log P: -1.0165424
• Molar Refractivity: 68.7053 cm^3
• Polarizability: 27.305456 Å^3
• Polar Surface Area: 107.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (TLC)