Basic information
- CAS
442863-80-1- Standard SMILES
O=C(O)COCC[N+]1([O-])CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1- InChIKey
IVDOUUOLLFEMJQ-OAQYLSRUSA-N- Molecular formula
- C21H25ClN2O4
- Average molar mass
- 404.9 g/mol
- Monoisotopic mass
- 404.150285
Names & identifiers
- Preferred name
- Levocetirizine N-oxide
- IUPAC
- 2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
- English name
- Levocetetrizine N-Oxide
- Molecular formula
- C21H25ClN2O4
- Molecular weight
- 404.89
Names & synonyms
(R)-Cetirizine N-Oxide442863-80-1Levocetirizine N-oxideUNII-3937I0I7JC3937I0I7JCAcetic acid, 2-(2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-oxido-1-piperazinyl)ethoxy)-Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-oxido-1-piperazinyl]ethoxy]-RefChem:201461Cetirizine Impurity 642-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid(R)-1-(2-(carboxymethoxy)ethyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine 1-oxide(R)-Cetirizine N-Oxide DiHCl
Show more names
Levocetetrizine N-Oxideetirizine N-Oxide (R)-Isomer(R)-Cetirizine N-Oxide (>90%)(R)-Cetirizine N-Oxide DiHydrochlorideLevocetirizine IMpurity: N-Oxide IMpurity(R)-[2-[4-(4-Chlorophenyl)phenylMethyl]-1-oxido-1-piperazinyl]ethoxy]acetic Acid
Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-oxido-1-piperazinyl]ethoxy]-; Acetic acid, [2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-oxido-1-piperazinyl]ethoxy]- (9CI); Levocetirizine N-OxideLevocetirizine Impurity 44SCHEMBL29551398Q27256846
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 485
Physicochemical properties
- Melting point
- 114 °C · >114°C (dec.)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.27 · 3.27±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 3937 I0I7JC · 3937I0I7JC
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Chemistry & industry
Applications
UsesA metabolite of Cetirizine.
Suppliers23 total
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
艾吉析科技（上海）有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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