Basic information
- CAS
50-42-0- Standard SMILES
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl- InChIKey
LKPINBXAWIMZCG-UHFFFAOYSA-N- Molecular formula
- C20H26ClNO2
- Average molar mass
- 347.9 g/mol
- Monoisotopic mass
- 347.1652068
Overview
See also: Adiphenine (has active moiety).
Names & identifiers
- Preferred name
- Adiphenine Hydrochloride
- IUPAC
- 2-(diethylamino)ethyl 2,2-diphenylacetate;hydrochloride
- English name
- Adiphenine hydrochloride
- Molecular formula
- C20H25NO2.ClH
- Molecular weight
- 347.88
Names & synonyms
Adiphenine hydrochloride50-42-0ADIPHENINE HCLPatrovinaSpasnilSentivAdiphenine chlorideVegantinAdiphen hydrochlorideDifacil hydrochlorideAdifenin hydrochlorideDiphacil hydrochloride
Show more names
ADIPHENINEAdipheneSpasmolytinOil Black Sadiphenhydrochloridedifacilhydrochloride
Trasentin hydrochlorideTrasentine hydrochlorideTransentine hydrochlorideTrasentineAdipheninium chloratumSpasmolytin hydrochlorideAdiphenine hydrochloride [USAN]DTXSID0045880
Database identifiers
- CAS
50-42-0- PubChem CID
- 5763
- DTXSID
DTXSID0045880- ChEMBL
CHEMBL555654- UNII
- 42B4PDY0AV
- EC Number
- 200-036-9
Properties
Computed structural properties
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 311
Experimental & physicochemical properties
Solubility>52.2 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section176.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 113 · 113-114°
- Density
- 1.0555 · 1.0555 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- storage temp.
- Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Very Slightly)
- form
- Solid
- color
- White
- Merck
- 14 · 14,161
- InChI
- InChI=1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
- InChIKey
- LKPINBXAWIMZCG-UHFFFAOYSA-N
- SMILES
- C(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1.Cl
- CAS DataBase Reference
- 50 · 50-42-0(CAS DataBase Reference)
- FDA UNII
- 42 B4PDY0AV · 42B4PDY0AV
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
- RTECS
- 2625000 · AH2625000
- HS Code
- 2922.19 · 2922.19.7000
- Toxicity
- 50 i.p · LD50 i.p. in mice: 0.24 g/kg (Burtner, Cusic)
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 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Other Safety InformationIMAP assessments - Benzeneacetic acid, .alpha.-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- wgk
- 3
- rtecs
- AH2625000
- hs_code
- 2922.19.7000
- Toxicity
- LD50 i.p. in mice: 0.24 g/kg (Burtner, Cusic)
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Usesradioprotectant
UsesAdiphenine hydrochloride is an anticholinergic. Adiphenine hydrochloride is used as an antispasmodic.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
淄博丽硕化工贸易有限公司13853320569 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
武汉科美沃化工有限公司027-85736489 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
AdooQ BioScience, LLC+1 (866) 930-6790 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
南京百鑫德诺生物科技有限公司025-58849295 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
济南睿兴医药科技有限公司531-88883606 15688880361 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
珀尔生物科技（聊城市）有限公司17763511183 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
浙江海强化工有限公司0571-86050367 0571-86960370 0571-86050387 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…