dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine; propane-1,2,3-tricarboxylic acid

• ChemBase ID: 130737
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: Cc1ccccc1C(c1ccccc1)OCCN(C)C.C(C(CC(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)CC(=O)O.CN(CCOC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C18H23NO.C6H8O6/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-4(8)1-3(6(11)12)2-5(9)10/h4-12,18H,13-14H2,1-3H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: XLSFUJUURNFSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine; propane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: orphenadrine; tricarballylic acid
• Synonyms: Orphenadrine citrate salt; β-二甲基氨基乙基-2-甲基二苯甲醚 柠檬酸盐; 邻甲苯海明 柠檬酸盐; 奥芬那君 柠檬酸盐

Database IDs

• CAS Number: 4682-36-4
• EC Number: 225-137-5
• MDL Number: MFCD00079197
• PubChem SID: 162225015; 24897999
• PubChem CID: 16219801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0371032
• LogD (pH = 7.4): 2.6876686
• Log P: 4.1653285
• Molar Refractivity: 84.9682 cm^3
• Polarizability: 33.17157 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-24/25-26-28-36/37/39-38-62
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351
• GHS Precautionary statements: P281
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - O4630

Biochem/physiol Actions
毒蕈碱型受体拮抗剂；H1 组胺受体拮抗剂；肌肉松弛剂。据报道，奥芬那君还可抑制去甲肾上素转运蛋白并且阻塞 NMDA 受体离子通道。