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Basic information
- CAS
4382-53-0- Standard SMILES
O=C(O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12- InChIKey
GKIOPUYLJUOZHJ-UHFFFAOYSA-N- Molecular formula
- C17H15NO3
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.10519334
Names & identifiers
- Preferred name
- 5-Benzyloxyindole-3-acetic acid
- IUPAC
- 2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
- English name
- 5-Benzyloxyindole-3-acetic acid
- Molecular formula
- C17H15NO3
- Molecular weight
- 281.31
Names & synonyms
5-Benzyloxyindole-3-acetic acid4382-53-02-(5-phenylmethoxy-1H-indol-3-yl)acetic acidBOIAADTXSID80195943RefChem:102058DTXCID20118434624-470-7[5-(benzyloxy)-1h-indol-3-yl]acetic acidMFCD000227502-(5-(benzyloxy)-1H-indol-3-yl)acetic acidNSC 68361
Show more names
TIMTEC-BB SBB003017RARECHEM AL BO 12845-Benzyloxy-3-indoleaceticacid5-BENZYLOXYINDOLE-3-ACETIC ACID (5BOxIAA)1H-Indole-3-aceticacid, 5-(phenylMethoxy)-5-Benzyloxyindole-3-acetic acid crystalline
2-[5-(benzyloxy)-1H-indol-3-yl]acetic acid5-Benzyloxyindole-3-acetic acid, 98%5-Benzyloxyindole-3-acetic acid, crystallineCS-00853955-Benzyloxyindole-3-aceticacid5-BzlO-IAA2-[5-(phenylmethoxy)indol-3-yl]acetic acid2-(5-benzyloxy-1H-indol-3-yl)acetic acid
Database identifiers
- CAS
4382-53-0- PubChem CID
- 96340
- DTXSID
DTXSID80195943- ChEMBL
CHEMBL314108
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- Melting point
- 147 · 147-149 °C(Solv: ethanol, 50% (64-17-5))
- Boiling point
- 533.2 · 533.2±40.0 °C(Predicted)
- Density
- 1.314 · 1.314±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- crystalline
- pka
- 4.51 · 4.51±0.30(Predicted)
- color
- off-white to tan
- InChI
- 1S/C17H15NO3/c19-17(20)8-13-10-18-16-7-6-14(9-15(13)16)21-11-12-4-2-1-3-5-12/h1-7,9-10,18H,8,11H2,(H,19,20)
- InChIKey
- GKIOPUYLJUOZHJ-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
- CAS DataBase Reference
- 4382 · 4382-53-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
Chemistry & industry
Applications
UsesReactant for preparation of:Inhibitors of Gli1-mediated transcription as potential anticancer agentsSynthetic analogs of spider toxins
Uses5-Benzyloxyindole-3-acetic Acid can be used for biological study for molecular recognition of indole derivatives by polymers imprinted with indole-3-acetic acid.
Upstream & downstream products
Downstream products
Suppliers43 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
烟台凯博医药科技有限公司0535-6385396 · [email protected]
梯希爱（上海）化工贸易有限公司
Related reactions
2 records
Compound notes
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