Basic information
- CAS
53137-27-2- Standard SMILES
Cc1nc(C)c(C(=O)O)s1- InChIKey
MQGBARXPCXAFRZ-UHFFFAOYSA-N- Molecular formula
- C6H7NO2S
- Average molar mass
- 157.19 g/mol
- Monoisotopic mass
- 157.01974964
Names & identifiers
- Preferred name
- Dimethyl-1,3-thiazole-5-carboxylic acid
- IUPAC
- 2,4-dimethyl-1,3-thiazole-5-carboxylic acid
- English name
- 2,4-Dimethylthiazole-5-carboxylic acid
- Molecular formula
- C6H7NO2S
- Molecular weight
- 157.19
Names & synonyms
dimethyl-1,3-thiazole-5-carboxylic acidRefChem:588445673-118-92,4-Dimethylthiazole-5-carboxylic acid53137-27-22,4-Dimethyl-1,3-thiazole-5-carboxylic acid5-thiazolecarboxylic acid, 2,4-dimethyl-MFCD000529432,4-dimethyl-5-thiazolecarboxylic acidF0804-15642,4-Dimethyl-thiazole-5-carboxylic acidA1EM7
Show more names
AKOS BB-8977BUTTPARK 37\12-43AKOS BBS-00004449RARECHEM AL BE 1354TIMTEC-BB SBB005433IFLAB-BB F1912-00285-Carboxy-2,4-dimethyl-1,3-thiazole2,4-Dimethylthiazol-5-carboxylic acid
MLS000703159SCHEMBL286332orb30272695-Carboxy-2,4-dimethylthiazoleCHEMBL1574902DTXSID30353036CHEBI:194729MQGBARXPCXAFRZ-UHFFFAOYSA-N
Database identifiers
- CAS
53137-27-2- PubChem CID
- 736488
- DTXSID
DTXSID30353036- ChEMBL
CHEMBL1574902- ChEBI
CHEBI:194729- EC Number
- 673-118-9
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
Solubility>23.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 235 °C · 235 °C (dec.)
- storage temp.
- 2 · 2-8°C
- solubility
- 25 mg/ml; · DMF: 25 mg/ml; DMSO: 10 mg/ml; Ethanol: 5 mg/ml
- form
- powder to crystal
- color
- White to Orange to Green
- InChI
- 1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
- InChIKey
- MQGBARXPCXAFRZ-UHFFFAOYSA-N
- SMILES
- Cc1nc(C)c(s1)C(O)=O
- CAS DataBase Reference
- 53137 · 53137-27-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 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 CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (75%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29341000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
Chemistry & industry
Applications
Uses2,4-Dimethylthiazole-5-carboxylic acid is a highly functionalized and biased thiazole used for drug discovery. It is used as a heterocyclic building block to specifically modify lead compounds.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）
Related reactions
77 records
Compound notes
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