3-(1,3-Benzothiazol-2-yl)propanoic acid
Basic information
- CAS
29198-86-5- Standard SMILES
O=C(O)CCc1nc2ccccc2s1- InChIKey
WHNQTHDJEZTVHS-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.0353997
Names & identifiers
- Preferred name
- 3-(1,3-Benzothiazol-2-yl)propanoic acid
- IUPAC
- 3-(1,3-benzothiazol-2-yl)propanoic acid
- English name
- 3-(1,3-Benzothiazol-2-yl)propanoic acid
- Molecular formula
- C10H9NO2S
- Molecular weight
- 207.25
Names & synonyms
3-(1,3-benzothiazol-2-yl)propanoic acid29198-86-5DTXSID70354380RefChem:273114DTXCID40305440837-757-93-(Benzo[d]thiazol-2-yl)propanoic acid3-Benzothiazol-2-yl-propionic acid2-benzothiazolepropanoic acidMFCD01764690CHEMBL42039953-benzothiazol-2-ylpropanoic acid
Show more names
2-Benzothiazolepropanoicacid(9CI)2-(2-Carboxyethyl)-1,3-benzothiazole3-(1,3-benzothiazol-2-yl)propionic acid3-(1,3-benzothiazol-2-yl)propanoic acid(SALTDATA: FREE)
carboxyethylbenzo-thiazolineOprea1_387325Oprea1_595955IFLab1_004107SCHEMBL1269672WHNQTHDJEZTVHS-UHFFFAOYSA-NHMS1423K15ALBB-007815
Database identifiers
- CAS
29198-86-5- PubChem CID
- 770976
- DTXSID
DTXSID70354380- ChEMBL
CHEMBL4203995- EC Number
- 837-757-9
- Nikkaji
- J2.242.995G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Symbol(GHS)
- 5 · GHS05,GHS02
- Signal word
- Danger
- Hazard statements
- 314 · H314-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
- HS Code
- 2934100090 · 2934100090
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
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Safety data
- hs_code
- 2934100090
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS02
- Hazard statements
- H314-H225
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
Suppliers
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Related reactions
1 records
Compound notes
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