Basic information
- CAS
15854-12-3- Standard SMILES
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N- InChIKey
OZWGHIQPWZHYPG-UHFFFAOYSA-N- Molecular formula
- C15H17NO4S
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.0878292
Names & identifiers
- Preferred name
- Ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
- English name
- 2-AMINO-4-(3,4-DIMETHOXY-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
- Molecular formula
- C15H17NO4S
- Molecular weight
- 307.36
Names & synonyms
15854-12-3ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylateDTXSID60352092RefChem:342600DTXCID903031582-Amino-4-(3,4-dimethoxy-phenyl)-thiophene-3-carboxylic acid ethyl esteraPKC-IMFCD00499458Ethyl 2-amino-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylateaPKCIaPKC-IN-1CBMicro_039983
Show more names
2-amino-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylic acid ethyl ester3-Thiophenecarboxylic acid, 2-amino-4-(3,4-dimethoxyphenyl)-, ethyl ester
Oprea1_119951Oprea1_617436orb1737564SCHEMBL8288714CHEMBL2393418GLXC-15864ALBB-001709BBL015066
Database identifiers
- CAS
15854-12-3- PubChem CID
- 718648
- DTXSID
DTXSID60352092- ChEMBL
CHEMBL2393418- EC Number
- 109-239-6
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Boiling point
- 437.3 · 437.3±45.0 °C(Predicted)
- Density
- 1.234 · 1.234±0.06 g/cm3(Predicted)
- pka
- -0.29 · -0.29±0.10(Predicted)
- form
- solid
- InChI
- 1S/C15H17NO4S/c1-4-20-15(17)13-10(8-21-14(13)16)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3
- InChIKey
- OZWGHIQPWZHYPG-UHFFFAOYSA-N
- SMILES
- [s]1c(c(c(c1)c2cc(c(cc2)OC)OC)C(=O)OCC)N
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-41
- Safety Statements
- 26 · 26-39
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, 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
- wgk
- 3
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesaPKC-IN-1 (compound 1) is an atypical protein kinase C (aPKCζ) inhibitor. aPKC-IN-1 can be used for the study of a host of diseases involving increased vascular permeability and inflammation[1].
Upstream & downstream products
Downstream products
Suppliers10 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
常州探索化学有限公司15295164949 · [email protected]
常州探索化学有限公司+8615295164949 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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