sodium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate

• ChemBase ID: 105660
• Molecular Formular: C22H31Cl2N2NaO4
• Molecular Mass: 481.38831
• Monoisotopic Mass: 480.15585712
• SMILES: [Na+].CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
• Canonical SMILES: CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)[O-])CCCCC.[Na+]
• InChI: InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
• InChIKey: JCNPYMDDOUQTBK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate
• IUPAC Traditional name: potassium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate; sodium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate
• Synonyms: LORGLUMIDE SODIUM SALT; (±)-4-[(3,4-Dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoic acid sodium salt; CR 1409; Lorglumide sodium salt

Database IDs

• CAS Number: 97964-56-2; 1021868-76-7
• MDL Number: MFCD00083183
• PubChem SID: 162093639; 24278098
• PubChem CID: 23681233

CALCULATED PROPERTIES

• Acid pKa: 4.0858684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6993542
• LogD (pH = 7.4): 2.0188227
• Log P: 5.126593
• Molar Refractivity: 130.4135 cm^3
• Polarizability: 46.23719 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: >10 mg/mL; H2O: soluble10 mg/mL; methanol: soluble28 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SA3680700
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CCKAR(886)

DETAILS

MP Biomedicals - 02193679

Sodium Salt
A potent, selective non-peptide cholecystokinin receptor antagonist.

Sigma Aldrich - L109

Biochem/physiol Actions
Potent and selective non-peptide cholecystokinin (CCKA) receptor antagonist; orally active.