but-2-enedioic acid; dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

• ChemBase ID: 105410
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: CN(C)CCC(c1ccccc1)c1ncccc1.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN(CCC(c1ccccn1)c1ccccc1)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: SSOXZAQUVINQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioic acid; dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine
• IUPAC Traditional name: butenedioic acid; pheniramine
• Synonyms: 2-[α-(2-Dimethylaminoethylbenzyl]pyridine; PHENIRAMINE MALEATE SALT

Database IDs

• CAS Number: 132-20-7
• EC Number: 205-051-4
• PubChem SID: 162092405
• PubChem CID: 6852380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4020406
• LogD (pH = 7.4): 0.90866387
• Log P: 2.9809062
• Molar Refractivity: 76.0455 cm^3
• Polarizability: 29.749453 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UT0175000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02190064

Maleate Salt