2-hydroxypropane-1,2,3-tricarboxylic acid 2-(diethylamino)ethyl 2-phenylbutanoate

• ChemBase ID: 157717
• Molecular Formular: C22H33NO9
• Molecular Mass: 455.49872
• Monoisotopic Mass: 455.21553164
• SMILES: CCC(c1ccccc1)C(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCC(c1ccccc1)C(=O)OCCN(CC)CC
• InChI: InChI=1S/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: VVNURWKSPYZZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid 2-(diethylamino)ethyl 2-phenylbutanoate
• IUPAC Traditional name: citro butetamate
• Synonyms: 2-Diethylaminoethyl 2-phenylbutyrate; Butethamate citrate salt; 柠檬酸苯丁胺乙酯; 布替他酯 柠檬酸盐

Database IDs

• CAS Number: 13900-12-4
• EC Number: 237-671-6
• MDL Number: MFCD00035572
• PubChem SID: 24892129; 162251854
• PubChem CID: 117176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2963066
• LogD (pH = 7.4): 1.9078727
• Log P: 3.4767036
• Molar Refractivity: 78.8265 cm^3
• Polarizability: 31.044285 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C16H25NO2 · C6H8O7