N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine; but-2-enedioic acid

• ChemBase ID: 105402
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: COc1ccc(CN(CCN(C)C)c2ncccc2)cc1.OC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C
• InChI: InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: JXYWFNAQESKDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine; but-2-enedioic acid; (2E)-but-2-enedioic acid; N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• IUPAC Traditional name: butenedioic acid; pyrilamine; fumaric acid; mepyramine
• Synonyms: Mepyramine maleate; PYRILAMINE MALEATE; N1-(4-Methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine fumarate

Database IDs

• CAS Number: 59-33-6
• EC Number: 200-422-7
• MDL Number: MFCD00069333
• PubChem SID: 162092501
• PubChem CID: 6433144

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22558841
• LogD (pH = 7.4): 1.6611357
• Log P: 3.0435212
• Molar Refractivity: 87.7381 cm^3
• Polarizability: 33.43011 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-105°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: UT1225000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02190043

Crystalline
H₁ Histamine antagonist