Basic information
- CAS
4118-51-8- Standard SMILES
CC(C)OC(=O)C(O)c1ccccc1- InChIKey
SCJJMBMUZTUIJU-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Overview
See also: Isopropyl 2-hydroxy-2-phenylacetate (annotation moved to).
Names & identifiers
- Preferred name
- 1-Methylethyl alpha-hydroxybenzeneacetate
- IUPAC
- propan-2-yl 2-hydroxy-2-phenylacetate
- English name
- 2-Hydroxy-2-phenylacetic acid isopropyl ester
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
1-Methylethyl alpha-hydroxybenzeneacetateDTXSID201285542RefChem:434610DTXCID9017162254118-51-8Isopropyl mandelatepropan-2-yl 2-hydroxy-2-phenylacetateIsopropyl DL-MandelatePregabalin EP Impurity DPregabalin impurity DMANDELIC ACID, ISOPROPYL ESTER2-Hydroxy-2-phenylacetic acid isopropyl ester
Show more names
PREGABALIN EP IMP DPregablin EP Impurity-DPribaline EP impurity DPregabalin Impurity D(EP)PREGABALIN EP IMPURITY D (2 BTL)Isopropyl 2-hydroxy-2-phenylacetate
Pregablin Impurity-Dmandelic acid isopropyl esterMFCD01715837Mandelic acid isopropylNSC 6582AI3-01788Propan-2-yl (2RS)-2-Hydroxy-2-phenylacetate (Isopropyl Mandelate)Hydroxyphenylacetic acid isopropyl ester
Database identifiers
- CAS
4118-51-8- PubChem CID
- 20071
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Boiling point
- 249.15 °C · 249.15°C (rough estimate)
- Density
- 1.0312 · 1.0312 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 12.39 · 12.39±0.20(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C11H14O3/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3
- InChIKey
- SCJJMBMUZTUIJU-UHFFFAOYSA-N
- SMILES
- O(C(C)C)C(=O)C(O)c1ccccc1
- LogP
- 1.78 · 1.780 (est)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesIsopropyl DL-Mandelate is used in nonporous silica/alumina amorphous material. Pregabalin (P704800) impurity.
Suppliers71 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
上海策嵘生物科技有限公司[email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
Aladdin Scientific[email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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