Basic information
- CAS
82-98-4- Standard SMILES
CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1- InChIKey
KTHVBAZBLKXIHZ-UHFFFAOYSA-N- Molecular formula
- C21H25NO2
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.18852904
Overview
2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester is a diarylmethane.
Names & identifiers
- Preferred name
- Piperidolate
- IUPAC
- (1-ethylpiperidin-3-yl) 2,2-diphenylacetate
- English name
- PIPERIDOLATE
- Molecular formula
- C21H25NO2
- Molecular weight
- 323.43
Names & synonyms
piperidolate82-98-41-Ethylpiperidin-3-yl 2,2-diphenylacetate1-Ethyl-3-piperidyl diphenylacetatePiperidolatoPiperidolatumN-Ethyl-3-piperidyl diphenylacetateJB-3053-Piperidinol, 1-ethyl-, diphenylacetate (ester)RJO31255V9ACETIC ACID, DIPHENYL-, 1-ETHYL-3-PIPERIDYL ESTER1087-A.N.
Show more names
jb305DactilAN 10871087a.n.Aids001631Aids-001631Piperidolate, 10 mM in DMSOn-ethyl-3-piperidyldiphenylacetate
DTXSID7048164RefChem:174446DTXCID2027834A03AA30201-449-7JB 305(1-ethylpiperidin-3-yl) 2,2-diphenylacetateDiphenylacetic acid, 1-ethyl-3-piperidyl ester
Database identifiers
- CAS
82-98-4- PubChem CID
- 4839
- DTXSID
DTXSID7048164- ChEMBL
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 367
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Collision Cross Section178.33 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 0.18 · bp0.18 191-192°
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 150 mg/mL · DMSO : ≥ 150 mg/mL (463.78 mM)
- pka
- 7.97 · 7.97±0.10(Predicted)
- form
- Liquid
- color
- Colorless to light yellow
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 31255 V9 · RJO31255V9
- ATC code
- 3 AA30 · A03AA30
- Symbol(GHS)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Toxicity
- LD50 intravenous in guinea pig: 16mg/kg
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 36/37/39-45
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Uses & manufacturing
Use ClassificationPharmaceuticals
Upstream & downstream products
Upstream raw materials
Suppliers39 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
Aladdin Scientific[email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
United Life Science
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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