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1-Pyrrolidinyl[2-(2-thienyl)-4-pyridinyl]methanone structure
1-Pyrrolidinyl[2-(2-thienyl)-4-pyridinyl]methanone structure

1-Pyrrolidinyl[2-(2-thienyl)-4-pyridinyl]methanone

Iupac Name:ethyl 2-aminoacetate;hydrochloride
CAS No.:623-33-6
Molecular Weight:139.579
1. Names and Identifiers
1.1 Name
1-Pyrrolidinyl[2-(2-thienyl)-4-pyridinyl]methanone
1.2 Synonyms

Methanone, 1-pyrrolidinyl[2-(2-thienyl)-4-pyridinyl]- Pyrrolidine, 1-[[2-(2-thienyl)-4-pyridinyl]carbonyl]-

1.3 CAS No.
623-33-6
1.4 CID
2723640
1.5 Molecular Formula
C13H19N3O2 (isomer)
1.6 Inchi
InChI=1S/C4H9NO2.ClH/c1-2-7-4(6)3-5;/h2-3,5H2,1H3;1H
1.7 InChkey
TXTWXQXDMWILOF-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)CN.Cl
1.9 Isomers Smiles
CCOC(=O)CN.Cl
2. Properties
3.1 Melting point
145-148℃
3.1 Precise Quality
139.04000
3.1 PSA
52.32000
3.1 logP
1.01050
3. Safety and Handling
4.1 Symbol
GHS05
4.1 Signal Word
Danger
4.1 Risk Statements
R41
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H318
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
MC0525000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:139.579g/mol
  • Molecular Formula:C13H19N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:139.0400063
  • Monoisotopic Mass:139.0400063
  • Complexity:62.7
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:52.3
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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