(2Z)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

• ChemBase ID: 130726
• Molecular Formular: C20H23ClN2O5
• Molecular Mass: 406.86002
• Monoisotopic Mass: 406.12954953
• SMILES: CN(C)CCOC(c1ccc(cc1)Cl)c1ccccn1.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: GVNWHCVWDRNXAZ-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine
• IUPAC Traditional name: carbinoxamine; maleic acid
• Synonyms: Carbinoxamine maleate salt; 2-[(4-Clorophenyl)-2-pyridinylmethoxy]-N,N-dimethylethanamine Maleate Salt; Allergefon; Clistin; Ciberon; Lergefin; Carbinoxamine Maleate Salt; 卡比沙明 马来酸盐

Database IDs

• CAS Number: 3505-38-2
• EC Number: 222-498-0
• MDL Number: MFCD00082461
• PubChem SID: 162225004; 24893041
• PubChem CID: 5282409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14102614
• LogD (pH = 7.4): 1.7942975
• Log P: 3.2719407
• Molar Refractivity: 82.1278 cm^3
• Polarizability: 32.299973 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylformamide; Methanol
• Apperance: Off-White Solid
• Melting Point: 116-118°C

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: US6350000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

DETAILS

Toronto Research Chemicals - C175920

Analgesic and anti-inflammatory compound.

REFERENCES

• Cochin, J., et al.: J. Pharmacol. Exp. Ther., 139, 160 (1963)