3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

• ChemBase ID: 105299
• Molecular Formular: C9H12ClNO3S
• Molecular Mass: 249.71448
• Monoisotopic Mass: 249.02264193
• SMILES: NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
• Canonical SMILES: NCC(c1ccc(cc1)Cl)CS(=O)(=O)O
• InChI: InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
• InChIKey: JYLNVJYYQQXNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
• IUPAC Traditional name: saclofen
• Synonyms: β-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid; Saclofen; Saclofen; 3-AMINO-2-(4-CHLOROPHENYL)-PROPANE SULFONIC ACID

Database IDs

• CAS Number: 125464-42-8
• MDL Number: MFCD00216817
• PubChem SID: 162093587
• PubChem CID: 122150
• IUPHAR ligand ID: 1078
• Wikipedia Title: Saclofen

CALCULATED PROPERTIES

• Acid pKa: -1.320872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33757478
• LogD (pH = 7.4): -0.33933848
• Log P: -0.33755496
• Molar Refractivity: 58.7867 cm^3
• Polarizability: 23.93143 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M NaOH: soluble20 mg/mL
• Apperance: white solid

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 ... GABBR1(2550), GABBR2(9568)mouse ... GABBR1(54393), GABBR2(242425)rat ... GABBR1(81657), GABBR2(83633)

DETAILS

MP Biomedicals - 02159692

(Saclofen)
Selective antagonist at GABA_B receptors.

Sigma Aldrich - S166

Biochem/physiol Actions
Selective GABAB receptor antagonist.