1-(4-aminobenzenesulfonyl)guanidine hydrate

• ChemBase ID: 156472
• Molecular Formular: C7H12N4O3S
• Molecular Mass: 232.26018
• Monoisotopic Mass: 232.06301126
• SMILES: c1cc(ccc1N)S(=O)(=O)NC(=N)N.O
• Canonical SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)N.O
• InChI: InChI=1S/C7H10N4O2S.H2O/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10;/h1-4H,8H2,(H4,9,10,11);1H2
• InChIKey: RTACXVKFHPHAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobenzenesulfonyl)guanidine hydrate
• IUPAC Traditional name: aterian hydrate
• Synonyms: Sulfaguanidine monohydrate; 磺胺脒 一水合物

Database IDs

• CAS Number: 6190-55-2
• EC Number: 200-345-9
• MDL Number: MFCD00150541
• Beilstein Number: 5659891
• PubChem SID: 162250610; 24870493
• PubChem CID: 21404922

CALCULATED PROPERTIES

• Acid pKa: 10.53171
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.94775057
• LogD (pH = 7.4): -0.5340124
• Log P: -0.5247584
• Molar Refractivity: 63.753 cm^3
• Polarizability: 20.519138 Å^3
• Polar Surface Area: 122.06 Å^2
• Rotatable Bonds: 1
• 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

Pharmacology Properties

• Gene Information: human ... F2(2147), PRSS1(5644)

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C7H10N4O2S · H2O

DETAILS

Sigma Aldrich - 46818

Legal Information
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