2-hydroxypropane-1,2,3-tricarboxylic acid 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide dihydrate

• ChemBase ID: 154080
• Molecular Formular: C27H37ClFN3O12
• Molecular Mass: 650.0469832
• Monoisotopic Mass: 649.20497954
• SMILES: CCOc1cc(c(cc1C(=O)NCC1CN(CCO1)Cc1ccc(cc1)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCOc1cc(N)c(cc1C(=O)NCC1OCCN(C1)Cc1ccc(cc1)F)Cl.O.O
• InChI: InChI=1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2
• InChIKey: KVKIQHMTGSGTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide dihydrate
• IUPAC Traditional name: citro mosapride dihydrate
• Synonyms: 4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl ]-2-morpholinyl]methyl]benzamide citrate; 4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl ]-2-morpholinyl]methyl]benzamide citrate dihydrate; Mosapride citrate salt dihydrate; Mosapride 柠檬酸盐

Database IDs

• CAS Number: 636582-62-2
• MDL Number: MFCD00874415
• PubChem SID: 162248219
• PubChem CID: 6918047

CALCULATED PROPERTIES

• Acid pKa: 14.464057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0809617
• LogD (pH = 7.4): 2.7293458
• Log P: 2.7489038
• Molar Refractivity: 112.3429 cm^3
• Polarizability: 42.373 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥5 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H25ClFN3O3 · C6H8O7 · 2H2O

DETAILS

Sigma Aldrich - M2946

Biochem/physiol Actions
5-HT4 receptor agonist and 5-HT3 receptor antagonist