N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amine; bis(but-2-enedioic acid)

• ChemBase ID: 153788
• Molecular Formular: C30H35N3O9S
• Molecular Mass: 613.6786
• Monoisotopic Mass: 613.20940072
• SMILES: c1cc2nc(sc2cc1)NCCCOc1cc(ccc1)CN1CCCCC1.C(=C\C(=O)O)/C(=O)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: C1CCN(CC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)
• InChIKey: IECBEVAUEBZJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amine; bis(but-2-enedioic acid)
• IUPAC Traditional name: N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amine; bis(butenedioic acid)
• Synonyms: N-[3-[3-(1-Piperidinylmethyl)phenoxy]propyl]-2-benzothiazolamine; Zolantidine; SKF-95282 dimaleate salt

Database IDs

• CAS Number: 104076-39-3
• MDL Number: MFCD01862676
• PubChem SID: 24278066; 162247927
• PubChem CID: 71311731

CALCULATED PROPERTIES

• Acid pKa: 15.590839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6577164
• LogD (pH = 7.4): 3.3255682
• Log P: 4.766272
• Molar Refractivity: 112.8981 cm^3
• Polarizability: 44.414837 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble >10 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HRH2(3274)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C22H27N3OS · 2C4H4O4

DETAILS

Sigma Aldrich - S5317

Biochem/physiol Actions
H2 Histamine receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline