Basic information
- CAS
99988-56-4- Standard SMILES
COC(=O)C(=O)c1c[nH]c2ccc(OC)cc12- InChIKey
APDBGLFLFVDKDE-UHFFFAOYSA-N- Molecular formula
- C12H11NO4
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.06880783
Names & identifiers
- Preferred name
- Methyl (5-methoxy-1H-indol-3-yl)(oxo)acetate
- IUPAC
- methyl 2-(5-methoxy-1H-indol-3-yl)-2-oxoacetate
- English name
- METHYL 2-(5-METHOXY-1H-INDOL-3-YL)-2-OXOACETATE
- Molecular formula
- C12H11NO4
- Molecular weight
- 233.22
Names & synonyms
99988-56-4DTXSID10619864Methyl (5-methoxy-1H-indol-3-yl)(oxo)acetateRefChem:353100DTXCID60570618METHYL 2-(5-METHOXY-1H-INDOL-3-YL)-2-OXOACETATEMethyl 2-(5-Methoxy-3-indolyl)-2-oxoacetateMFCD099531575-Methoxy-3-indoleglyoxylic acid methyl ester1H-Indole-3-acetic acid, 5-methoxy-a-oxo-, methyl esterSCHEMBL6031174SCHEMBL29377618
Show more names
1H-INDOLE-3-ACETIC ACID, 5-METHOXY-α-OXO-, METHYL ESTER
APDBGLFLFVDKDE-UHFFFAOYSA-NAB3971AKOS024172305AS-44742SY058581F334142methyl 2-(5-methoxy-1H-indol-3-yl)-2-oxo-acetate(5-methoxy-1H-indol-3-yl)-oxo-acetic acid methyl ester
Database identifiers
- CAS
99988-56-4- PubChem CID
- 21906891
- DTXSID
DTXSID10619864
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 318
Physicochemical properties
- Melting point
- 255 °C · 255 °C(Solv: acetone (67-64-1))
- Boiling point
- 418.2 · 418.2±25.0 °C(Predicted)
- Density
- 1.314 · 1.314±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 14.25 · 14.25±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Suppliers10 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
河南奥诗曼生物科技有限公司13761588971 17719817155 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-15350571055 · [email protected]
江西元兴生物医药科技有限公司13642377995 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
1 records
Compound notes
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