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

• ChemBase ID: 110377
• Molecular Formular: C20H23ClN2O5
• Molecular Mass: 406.86002
• Monoisotopic Mass: 406.12954953
• SMILES: OC(=O)/C=C/C(=O)O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
• 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)
• InChIKey: GVNWHCVWDRNXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine; but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine
• IUPAC Traditional name: carbinoxamine; fumaric acid; butenedioic acid; carbinoxamine
• Synonyms: but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine; CARBINOXAMINE MALEATE

Database IDs

• CAS Number: 3505-38-2
• MDL Number: MFCD00050923
• PubChem SID: 162095950
• PubChem CID: 6506779

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

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05214766

MP Biomedicals Rare Chemical collection