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Home> Hot Product Listed 2   > 2-cyclopropyl-2-morpholin-4-yl-propionic acid
518-17-2 structure

2-cyclopropyl-2-morpholin-4-yl-propionic acid

CAS No.:518-17-2
Molecular Weight:303.365
Molecular Formula:C17H13CLN2O3 (isomer)
Names and Identifiers
Synonyms

2-cyclopropyl-2-(morpholin-4-yl)propanoic acid AKOS009985483 MCULE-1213563601

Inchi
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
InChkey
TXDUTHBFYKGSAH-SFHVURJKSA-N
Canonical Smiles
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
Properties
Melting Point
263 - 265
Refractive Index
1.764
Safety and Handling
Risk Statements
R25
Safety Statements
45
Transport
UN 2811 6.1/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

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

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:303.365g/mol
  • Molecular Formula:C17H13CLN2O3
  • Compound Is Canonicalized:True
  • Exact Mass:303.137
  • Monoisotopic Mass:303.137
  • Complexity:495
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:39.3A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgAQAAAADAjBngQzwPPJkACo AyVyVACCgCAlAiAImSE4ZNiIYPrA1ZGUIYholwLIyecYiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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