sodium 1-hydroxy-2-(1H-indol-3-yl)ethane-1-sulfonate

• ChemBase ID: 130595
• Molecular Formular: C10H10NNaO4S
• Molecular Mass: 263.24547
• Monoisotopic Mass: 263.02282309
• SMILES: c1ccc2c(c1)c(c[nH]2)CC(O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: OC(S(=O)(=O)[O-])Cc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C10H11NO4S.Na/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6,10-12H,5H2,(H,13,14,15);/q;+1/p-1
• InChIKey: WYKPCRCESPDDQX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-hydroxy-2-(1H-indol-3-yl)ethane-1-sulfonate
• IUPAC Traditional name: sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate
• Synonyms: Indole-3-acetaldehyde–sodium bisulfite addition compound; Indole-3-acetaldehyde-sodium bisulfite addition compound; 吲哚-3-乙醛–重亚硫酸钠加成化合物; 吲哚-3-乙醛-重亚硫酸钠加成化合物

Database IDs

• CAS Number: 20095-27-6
• MDL Number: MFCD00012079
• PubChem SID: 24895914; 162224873
• PubChem CID: 71308323

CALCULATED PROPERTIES

• Acid pKa: -0.90377605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5900874
• LogD (pH = 7.4): -1.5901306
• Log P: 0.7862708
• Molar Refractivity: 57.469 cm^3
• Polarizability: 24.349138 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Impurities: ≤15% excess sodium bisulfite
• Linear Formula: C10H9NO · NaHSO3

DETAILS

Sigma Aldrich - I1000

包装
25, 100 mg in poly bottle
Application

• Reactant for preparation of potential neurotransmitter analogs1
• Reactant for Strecker reaction with cyanide-11C2

Sigma Aldrich - 286273

Other Notes
may contain excess sodium bisulfite