3-amino-5-acetamido-4-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 151538
• Molecular Formular: C8H10N2O5S
• Molecular Mass: 246.2404
• Monoisotopic Mass: 246.03104243
• SMILES: CC(=O)Nc1cc(cc(c1O)N)S(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1cc(cc(c1O)N)S(=O)(=O)O
• InChI: InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)
• InChIKey: SFUJTLIHMWZDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-acetamido-4-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-5-acetamido-4-hydroxybenzenesulfonic acid
• Synonyms: 3-Acetamido-5-amino-4-hydroxybenzenesulfonic acid; 3-(Acetylamino)-5-amino-4-hydroxybenzenesulfonic acid; 3-乙酰氨基-5-氨基-4-羟基苯磺酸

Database IDs

• CAS Number: 40306-75-0
• EC Number: 254-879-2
• MDL Number: MFCD00035909
• PubChem SID: 24879930; 162245691
• PubChem CID: 99501

CALCULATED PROPERTIES

• Acid pKa: -3.479204
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.926025
• LogD (pH = 7.4): -3.124429
• Log P: -0.9624545
• Molar Refractivity: 58.2248 cm^3
• Polarizability: 21.748833 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

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

Product Information

• Purity: 95+%
• Linear Formula: CH3C(O)NHC6H2(NH2)(OH)SO3H

DETAILS

Sigma Aldrich - 561355

Packaging
25 g in glass bottle