sodium N-[(4-methoxyphenyl)amino]sulfamate

• ChemBase ID: 88459
• Molecular Formular: C7H9N2NaO4S
• Molecular Mass: 240.21213
• Monoisotopic Mass: 240.01807206
• SMILES: O(c1ccc(cc1)NNS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: COc1ccc(cc1)NNS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H10N2O4S.Na/c1-13-7-4-2-6(3-5-7)8-9-14(10,11)12;/h2-5,8-9H,1H3,(H,10,11,12);/q;+1/p-1
• InChIKey: CKYWTHKZADVRRK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium N-[(4-methoxyphenyl)amino]sulfamate
• IUPAC Traditional name: sodium N-[(4-methoxyphenyl)amino]sulfamate
• Synonyms: 4-Methoxyphenylhydrazine-N'-sulphonic acid, sodium salt; Sodium 4-methoxyphenylhydrazine-N'-sulphonate; sodium 2-(4-methoxyphenyl)hydrazinesulfonate; Sodium 2-(4-methoxyphenyl)hydrazinesulfonate monohydrate; 2-(4-Methoxyphenyl)hydrazinesulfonic acid sodium salt monohydrate; SODIUM(4-METHOXYPHENYL)HYDRAZINESULFONATE; 对甲氧基苯肼磺酸钠 一水合物; 2-(4-甲氧苯基)肼基磺酸 钠盐 一水合物

Database IDs

• CAS Number: 5446-07-1
• EC Number: 226-658-0
• MDL Number: MFCD00082248
• Beilstein Number: 6255508
• PubChem SID: 24883703; 162075410
• PubChem CID: 23663754

CALCULATED PROPERTIES

• Acid pKa: -1.2823515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.848278
• LogD (pH = 7.4): -1.8482983
• Log P: 0.5281038
• Molar Refractivity: 50.3283 cm^3
• Polarizability: 19.769241 Å^3
• Polar Surface Area: 90.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• 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: ≥95.0%; 98%
• Salt Data: Na+
• Empirical Formula (Hill Notation): C7H9N2NaO4S · H2O