(1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride

• ChemBase ID: 155778
• Molecular Formular: C19H28Cl2N2O4
• Molecular Mass: 419.34262
• Monoisotopic Mass: 418.14261275
• SMILES: CCCCN1CCC(CC1)COC(=O)c1cc(c(c2c1OCCO2)N)Cl.Cl
• Canonical SMILES: CCCCN1CCC(CC1)COC(=O)c1cc(Cl)c(c2c1OCCO2)N.Cl
• InChI: InChI=1S/C19H27ClN2O4.ClH/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18;/h11,13H,2-10,12,21H2,1H3;1H
• InChIKey: YEQGKAOSYSXEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride
• IUPAC Traditional name: (1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride
• Synonyms: (1-Butyl-4-piperidinyl)methyl-8-amino-7-chloro-1,4-benzodioxane-5-carboxylate hydrochloride; SB-204070 hydrochloride

Database IDs

• CAS Number: 148702-58-3
• MDL Number: MFCD03453014
• PubChem SID: 24278704; 162249916
• PubChem CID: 121880

CALCULATED PROPERTIES

• Acid pKa: 16.279446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38055974
• LogD (pH = 7.4): 0.5556127
• Log P: 3.0762799
• Molar Refractivity: 102.6886 cm^3
• Polarizability: 39.48128 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble20 mg/mL (with heating)
• Apperance: solid
• Melting Point: 243-245 °C(lit.)

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 ... HTR4(3360)

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C19H27ClN2O4 · HCl

DETAILS

Sigma Aldrich - S3313

Biochem/physiol Actions
Selective 5-HT4 serotonin receptor antagonist.
Legal Information
Manufactured and sold under exclusive license from GlaxoSmithKline Pharmaceuticals