Basic information
- CAS
198479-63-9- Standard SMILES
Cc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12- InChIKey
KRIJKJMYOVWRSJ-UHFFFAOYSA-N- Molecular formula
- C29H25NO2
- Average molar mass
- 419.5 g/mol
- Monoisotopic mass
- 419.18852904
Names & identifiers
- Preferred name
- 1H-Indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-
- IUPAC
- 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole
- English name
- 3-Methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-indole
- Molecular formula
- C29H25NO2
- Molecular weight
- 419.51
Names & synonyms
3-METHYL-5-(PHENYLMETHOXY)-2-[4-(PHENYLMETHOXY)PHENYL]-1H-INDOLE3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole1H-Indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-3-Methyl-5-(phenylmethoxy)-2-(4-(phenylmethoxy)phenyl)-1H-indole1H-Indole, 3-methyl-5-(phenylmethoxy)-2-(4-(phenylmethoxy)phenyl)-RefChem:438689695-298-8926-072-1198479-63-95-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole5-(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1H-indoleMFCD04004106
Show more names
3-Methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-in...5-(BenzyL5-(Benzyloxy)oxy)-2-(4-(benzyLBazedoxifene Impurity 11Bazedoxifene intermediate I3-Methyl-5-(benzyloxy)-2-[4-(benzyloxy)phenyl]indole3-Methyl-5-benzyloxy-2-(4-benzyloxyphenyl)-1H-indole5-(Benzloxy)-2-(4-(Benzyloxy-Phenyl)-3-Methyl-1H-INDOLE
5-Benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1H-indoleC29H25NO25-(Benzyloxy)-2-(4-(benzyloxy)-phenyl)-3-methyl-1H-indole5-benzyloxy-2-(4-benzyloxyphenyl)-3-methyl-1H-indoleKRIJKJMYOVWRSJ-UHFFFAOYSA-NSCHEMBL102598CHEMBL4966106SCHEMBL29652545
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 34.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 547
Physicochemical properties
- Melting point
- 143 °C · >143°C (dec.)
- Boiling point
- 620.5 · 620.5±55.0 °C(Predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Very Slightly, Heated)
- pka
- 16.89 · 16.89±0.30(Predicted)
- form
- Solid
- color
- Light Beige
- InChI
- InChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3
- InChIKey
- KRIJKJMYOVWRSJ-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(OCC3=CC=CC=C3)C=C2)C(C)=C1C1=CC=C(OCC2=CC=CC=C2)C=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 280 · P280
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
H314 (75%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Regulatory InformationStatus: Active Update: 30-08-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17867
Hazard Classes and Categories
Skin Corr. 1B (75%)
Not Classified
Safety data
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- REACH Registrations
- Active
- Precautionary statements
- P280
Chemistry & industry
Applications
Uses3-Methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-indole is an intermediate of Bazedoxifene acetate (B129250).
Upstream & downstream products
Upstream raw materials
Suppliers100 total
普洛药业股份有限公司/浙江横店普洛进出口有限公司+86-0571-87635730 +86-13588737631
Shochem(Shanghai) Co.,Ltd86-21-50800795 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
上海药森生物科技有限公司
Related reactions
22 records
Compound notes
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