Basic information
- CAS
129332-45-2- Standard SMILES
COC(=O)c1sc(SC)c(C#N)c1N- InChIKey
VBXBCNWDAJLZOC-UHFFFAOYSA-N- Molecular formula
- C8H8N2O2S2
- Average molar mass
- 228.3 g/mol
- Monoisotopic mass
- 228.0027195
Names & identifiers
- Preferred name
- Methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
- IUPAC
- methyl 3-amino-4-cyano-5-methylsulfanylthiophene-2-carboxylate
- English name
- Methyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate
- Molecular formula
- C8H8N2O2S2
- Molecular weight
- 228.29
Names & synonyms
129332-45-2methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylateDTXSID20381025RefChem:354822DTXCID00332050METHYL 3-AMINO-4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATEMFCD00052752methyl 3-amino-4-cyano-5-methylsulfanylthiophene-2-carboxylate3-Amino-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid methyl ester2-Thiophenecarboxylic acid, 3-amino-4-cyano-5-(methylthio)-, methyl estermethyl3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylateVBXBCNWDAJLZOC-UHFFFAOYSA-N
Show more names
BUTTPARK 94\04-32Methyl 3-amino-4-cyano-5-(methylthio)-2-thiophenecarboxylate3-Amino-4-cyano-2-(methoxycarbonyl)-5-(methylsulphanyl)thiophene, Methyl 3-amino-4-cyano-5-(methylsulphanyl)thiophene-2-carboxylate
Maybridge1_009000MixCom3_000251SCHEMBL3401657SBB028445AKOS005256991TS-00584DB-041923CS-0316550
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Melting point
- 203 · 203-207
- Boiling point
- 442.2 · 442.2±45.0 °C(Predicted)
- Density
- 1.43 · 1.43
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- -1.2 · -1.20±0.10(Predicted)
- InChI
- 1S/C8H8N2O2S2/c1-12-7(11)6-5(10)4(3-9)8(13-2)14-6/h10H2,1-2H3
- InChIKey
- VBXBCNWDAJLZOC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1sc(SC)c(C#N)c1N
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
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
- wgk
- 3
- ridadr
- UN3439
- hs_code
- 2934999090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers12 total
Aladdin Scientific[email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
越林试剂021-62960152 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海添泽生物医药有限公司18221530285
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
Related reactions
2 records
Compound notes
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