Basic information
- CAS
72678-92-3- Standard SMILES
COc1ccc(C2NC(C(=O)O)CS2)cc1OC- InChIKey
VVYKDOVBUSRSCZ-UHFFFAOYSA-N- Molecular formula
- C12H15NO4S
- Average molar mass
- 269.32 g/mol
- Monoisotopic mass
- 269.07217913
Names & identifiers
- Preferred name
- 2-(3,4-Dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
- IUPAC
- 2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
- English name
- 2-(3,4-Dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
- Molecular formula
- C12H15NO4S
- Molecular weight
- 269.32
Names & synonyms
72678-92-32-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid2-(3,4-dimethoxyphenyl)thiazolidine-4-carboxylic acidMFCD00170961(2R)-2-(3,4-Dimethoxyphenyl)thiazolidine-4-carboxylic acid414889-58-0NSC303517CHEMBL239501SCHEMBL13236204DTXSID30316424CCG-33372SBB017302
Show more names
OTAVA-BB BB50303404182-(3,4-DIMETHOXY-PHENYL)-THIAZOLIDINE-4-CARBOXYLIC ACID4-Thiazolidinecarboxylic acid, 2-(3,4-dimethoxyphenyl)-
STK506962AKOS000173358AKOS016045016MS-6706NSC-303517FD168907ST078261DB-055663
Database identifiers
- CAS
72678-92-3- PubChem CID
- 327596
- DTXSID
DTXSID30316424- ChEMBL
CHEMBL239501- EC Number
- 672-268-2
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Melting point
- 179 · 179-180°C
- Boiling point
- 476.7 · 476.7±45.0 °C(Predicted)
- Density
- 1.29 · 1.290±0.06 g/cm3(Predicted)
- pka
- 1.96 · 1.96±0.40(Predicted)
- CAS DataBase Reference
- 72678 · 72678-92-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H332-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 45
- Hazard statements
- H312-H332-H302
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers7 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
江阴康源生物医药科技有限公司0510-86010668 13395169561 · [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]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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