Basic information
- CAS
20699-85-8- Standard SMILES
COC(=O)c1cc2cc(N)ccc2s1- InChIKey
SIMBULBEQVHFPK-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.03539953
Overview
Methyl 5-amino-1-benzothiophene-2-carboxylate is a member of 1-benzothiophenes.
Names & identifiers
- Preferred name
- Methyl 5-amino-1-benzothiophene-2-carboxylate
- IUPAC
- methyl 5-amino-1-benzothiophene-2-carboxylate
- English name
- Methyl 5-amino-1-benzothiophene-2-carboxylate
- Molecular formula
- C10H9NO2S
- Molecular weight
- 207.25
Names & synonyms
methyl 5-amino-1-benzothiophene-2-carboxylateRefChem:816811690-394-620699-85-8Methyl 5-aminobenzo[b]thiophene-2-carboxylateMFCD04123924Benzo[b]thiophene-2-carboxylic acid, 5-amino-, methyl ester5-Aminothionaphthene-2-carboxylic acid methyl esterMaybridge3_004413methyl 5-aminobenzothiophene-2-carboxylateSCHEMBL100069orb3030946
Show more names
5-AMINO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTERASISCHEM D48912ethyl thieno[3,2-f]quinoline-2-carboxylateethyl 5-aMinobenzo[b]thiophene-2-carboxylate
DTXSID40384972CHEBI:194920SIMBULBEQVHFPK-UHFFFAOYSA-NHMS1443I13Fr13129SBB093880AKOS000348721AC-5192
Database identifiers
- CAS
20699-85-8- PubChem CID
- 2824064
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Melting point
- 178 · 178-179 ºC
- Boiling point
- 382.8 · 382.8±22.0 °C(Predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 3.52 · 3.52±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 22 · 22-26-36/37/39
- HS Code
- 2934999090 · 2934999090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2934999090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-26-36/37/39
- Hazard statements
- H319-H335-H302+H312+H332-H315
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers56 total
上海康恩博医药科技有限公司17510465506 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
Related reactions
12 records
Compound notes
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