methyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
Basic information
- CAS
184174-81-0- Standard SMILES
COC(=O)c1c(N)sc2c1CCCCC2- InChIKey
BDPLKEMLVDUYRR-UHFFFAOYSA-N- Molecular formula
- C11H15NO2S
- Average molar mass
- 225.31 g/mol
- Monoisotopic mass
- 225.08234989
Names & identifiers
- Preferred name
- methyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- English name
- Methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- Molecular formula
- C11H15NO2S
- Molecular weight
- 225.31
Names & synonyms
184174-81-0methyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylatemethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta(b)thiophene-3-carboxylateRefChem:814038691-901-3methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateMFCD01114967methyl 2-amino-5,6,7,8-tetrahydro-4h-cyclohepta-[b]thiophene-3-carboxylate2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b] thiophene-3-carboxylic acid methyl esterOprea1_647212IFLab1_005738SCHEMBL10714412
Show more names
BB_SC-0062IDI1_011141AKOS B000701ZINC03865924AKOS MSC-0740AK-968/11841049ART-CHEM-BB B000701IFLAB-BB F1174-2930
HMS1428E18ALBB-001609BBL010182SBB019607STK346785AKOS000220128CCG-1395522-AMINO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
Database identifiers
- CAS
184174-81-0- PubChem CID
- 2756554
- EC Number
- 691-901-3
- Nikkaji
- J784.968K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 95 · 95-96℃
- Boiling point
- 410.1 · 410.1±45.0 °C(Predicted)
- Density
- 1.226 · 1.226±0.06 g/cm3(Predicted)
- pka
- 0.48 · 0.48±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 6 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 (100%)
Safety data
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
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Compound notes
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