Basic information
- CAS
105105-00-8- Standard SMILES
O=C(O)CCC(=O)N1CCc2ccccc21- InChIKey
SWNRXQYQTQVWKA-UHFFFAOYSA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Names & identifiers
- Preferred name
- 4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid
- IUPAC
- 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid
- English name
- 4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
105105-00-84-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acidDTXSID10352628RefChem:286874DTXCID903036934-(Indolin-1-yl)-4-oxobutanoic acid4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acidMFCD00458379CHEMBL3575161-(3-carboxypropionyl) indoline4-indolin-1-yl-4-oxo-butanoic acid
Show more names
CPD1822BUTTPARK 22\07-40TIMTEC-BB SBB0005881H-Indole-1-butanoic acid, 2,3-dihydro-γ-oxo-
4-indolinyl-4-oxobutanoic acid4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acidTimTec1_002922Oprea1_163756Oprea1_411587CBDivE_000645AKOS BB/0055SCHEMBL2278917
Database identifiers
- CAS
105105-00-8- PubChem CID
- 730429
- DTXSID
DTXSID10352628- ChEMBL
CHEMBL357516- Nikkaji
- J1.861.082E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Boiling point
- 503.2 · 503.2±43.0 °C(Predicted)
- Density
- 1.301 · 1.301±0.06 g/cm3(Predicted)
- pka
- 4.53 · 4.53±0.17(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-(2,3-Dihydro-1H-indol-1-yl)-4-oxobutanoic Acid (cas# 105105-00-8) could be useful in biological studies. It has been used to screen and target LsrK kinase inhibitors.
Suppliers11 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
1 records
Compound notes
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