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Home> Encyclopedia >   /  Antiparasitic Agents  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical
5-(oxolan-3-yl)thiophene-2-carboxylic acid structure
5-(oxolan-3-yl)thiophene-2-carboxylic acid structure

5-(oxolan-3-yl)thiophene-2-carboxylic acid

CAS No.:70288-86-7
Molecular Weight:875.106
1. Names and Identifiers
1.1 Name
5-(oxolan-3-yl)thiophene-2-carboxylic acid
1.2 CAS No.
70288-86-7
1.3 CID
6427057
1.4 Molecular Formula
C21H21NO4 (isomer)
1.5 Inchi
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26?,28?,30-,31-,33?,34-,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,47+,48?/m0/s1
1.6 InChkey
AZSNMRSAGSSBNP-ZLRQRZFZSA-N
1.7 Canonical Smiles
CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
1.8 Isomers Smiles
CCC(C)C1C(CC[C@@]2(O1)C[C@@H]3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H](C([C@@H](O7)C)O)OC)OC)\C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
155~157℃
4. Safety and Handling
4.1 Risk Statements
61-25-36-36/38-22
4.2 Safety Statements
53-26-45-36
4.3 HazardClass
6.1(a)
4.4 Hazard Note
H300; H351; H360D
4.5 PackingGroup
II
4.6 Transport
UN 2811 6.1/PG 2
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Dermal, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H311 Toxic in contact with skin

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:875.106g/mol
  • Molecular Formula:C21H21NO4
  • Compound Is Canonicalized:True
  • Exact Mass:874.508
  • Monoisotopic Mass:874.508
  • Complexity:1680
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:170A^2
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:10
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAAkSJEiAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCI AiDSCAAAAAAgAAAICAEAAAgZFBYAIQAiUAAF4AAPsAPK7OzOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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