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

• ChemBase ID: 73291
• Molecular Formular: C24H31NO8
• Molecular Mass: 461.50484
• Monoisotopic Mass: 461.20496696
• SMILES: c1(C(OCCN(C)C)c2ccccc2C)ccccc1.OC(=O)CC(CC(=O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CN(CCOC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: MMMNTDFSPSQXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid; dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine
• IUPAC Traditional name: citro; orphenadrine
• Synonyms: Norflex; Orphenadrine citrate; N,N-Dimethyl-2-[(2-methylphenyl)phenylmethoxy]ethanamine Citrate Salt; Banflex; X-Otag; Orphenadrine Citrate Salt; 2-hydroxypropane-1,2,3-tricarboxylic acid; dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine

Database IDs

• CAS Number: 4682-36-4
• MDL Number: MFCD00079197
• PubChem SID: 162038211
• PubChem CID: 83823

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

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 132-134°C; 137 - 139°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: -20°C; -20°C Freezer

Pharmacology Properties

• Target: mAChRs

Product Information

• Purity: 95%
• Salt Data: citrate

DETAILS

Selleck Chemicals - S2054

Biological Activity:

Toronto Research Chemicals - O695300

Muscle relaxant (skeletal); antihistaminic.

REFERENCES

• Harms, N., et al.: J. Med. Pharm. Chem., 2, 57 (1960)