sodium 4-amino-2-hydroxybenzoate dihydrate

• ChemBase ID: 151036
• Molecular Formular: C7H10NNaO5
• Molecular Mass: 211.14777
• Monoisotopic Mass: 211.04566671
• SMILES: c1cc(c(cc1N)O)C(=O)[O-].O.O.[Na+]
• Canonical SMILES: Nc1ccc(c(c1)O)C(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C7H7NO3.Na.2H2O/c8-4-1-2-5(7(10)11)6(9)3-4;;;/h1-3,9H,8H2,(H,10,11);;2*1H2/q;+1;;/p-1
• InChIKey: GMUQJDAYXZXBOT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-amino-2-hydroxybenzoate dihydrate
• IUPAC Traditional name: sodium dihydrate p aminosalicylate
• Synonyms: 4-Amino-2-hydroxybenzoic acid sodium salt; 4-Amino-salicylic acid sodium salt; Sodium 4-aminosalicylate dihydrate; 4-氨基-2-羟基苯甲酸 钠盐; 4-氨基-水杨酸 钠盐; 对氨基水杨酸钠 二水合物

Database IDs

• CAS Number: 6018-19-5
• EC Number: 205-091-2
• MDL Number: MFCD00151044
• PubChem SID: 162245195; 24890776; 24846333
• PubChem CID: 16211148

CALCULATED PROPERTIES

• Acid pKa: 3.6753502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8583485
• LogD (pH = 7.4): -2.2309935
• Log P: 0.8250751
• Molar Refractivity: 50.8326 cm^3
• Polarizability: 14.372352 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline

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: ≥97.0% (T); 99%
• Empirical Formula (Hill Notation): C7H6NNaO3 · 2H2O

DETAILS

Sigma Aldrich - 856541

Packaging
1 kg in poly bottle