2-hydroxypropane-1,2,3-tricarboxylic acid; [2-(2-benzylphenoxy)ethyl]dimethylamine

• ChemBase ID: 104506
• Molecular Formular: C23H29NO8
• Molecular Mass: 447.47826
• Monoisotopic Mass: 447.18931689
• SMILES: CN(C)CCOc1ccccc1Cc1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CN(CCOc1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C17H21NO.C6H8O7/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: ZZYHCCDMBJTROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid; [2-(2-benzylphenoxy)ethyl]dimethylamine
• IUPAC Traditional name: citro; phenyltoloxamine
• Synonyms: N,N-Dimethyl-2([α-phenyl-o-tolyl]oxy)ethylamine; Phenyltoloxamine citrate salt; N,N-Dimethyl-2[α-phenyl-o-tolyl)oxy]ethylamine citrate; PHENYLTOLOXAMINE CITRATE SALT; PHENYL TOLOXAMINE DIHYDROGEN CITRATE; 2-(2-Benzylphenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate

Database IDs

• CAS Number: 1176-08-5
• EC Number: 214-644-7
• MDL Number: MFCD00038875
• PubChem SID: 162093105
• PubChem CID: 298107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8517679
• LogD (pH = 7.4): 2.5341258
• Log P: 3.926013
• Molar Refractivity: 80.2775 cm^3
• Polarizability: 31.318972 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KR6650000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05218475

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156209

Citrate Salt