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Home> Hot Product Listed C   > Cyclopentanecarboxylicacid, 1-amino-, ethyl ester
113-92-8 structure

Cyclopentanecarboxylicacid, 1-amino-, ethyl ester

Iupac Name:but-2-enedioic acid;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CAS No.:113-92-8
Molecular Weight:390.864
Molecular Formula:C17H23NO3 (isomer)
Names and Identifiers
Synonyms

1-amino-1-cyclopentanecarboxylic acid ethyl ester 1-amino-1-cyclopentanecarboxylic acid ethyl ester hydrochloride 1-amino-cyclopentane carboxylic acid ethyl ester 1-amino-cyclopentane-1-carboxylic acid ethyl ester 1-aminocyclopentane-1-carboxylic acid ethyl ester hydrochloride 1-aminocyclopentanecarboxylic acid ethyl ester 1-amino-cyclopentanecarboxylic acid ethyl ester 1-Aminocyclopentanecarboxylicacid ethyl ester A810736 AB01000685-01 AC1L5C4X AC1Q3283 AC1Q649I AJ-30466 AK125944 AKOS009342523 ALBB-016004 AMBCB4043341 CTK4E9892 cycloleucine ethyl ester cyclopentanecarboxylic acid (8ci 9ci), ethyl ester Cyclopentanecarboxylic acid, 1-aMino-, ethyl ester cyclopentanecarboxylicacid, 1-amino-, ethyl ester, hydrochloride (1:1) DB-064613 EN300-54226 ethyl 1-amino-1-cyclopentanecarboxylate ethyl 1-aminocyclopentane-1-carboxylate ethyl 1-aminocyclopentane-1-carboxylate hydrochloride ethyl 1-aminocyclopentanecarboxylate ethyl 1-aminocyclopentanecarboxylate(SALTDATA: HCl) ethyl 1-azanylcyclopentane-1-carboxylate ethyl-1-amino-1-cyclopentanecarboxylate Ethyl1-amino-1-cyclopentylcarboxylate ethyl-1-aminocyclopentane carboxylate FT-0755026 KB-251942 MCULE-3483813751 mfcd02663001 MOLPORT-013-282-209 NLLGKNYQDQBMFW-UHFFFAOYSA-N nsc9877 nsc-9877 PUBCHEM15636 SC-41907 SCHEMBL2507803 STL433367 W-9616 ZINC1700229

Inchi
InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChkey
DBAKFASWICGISY-UHFFFAOYSA-N
Canonical Smiles
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O
Isomers Smiles
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O
Properties
Density
1.79
Melting Point
130-135℃
Boiling Point
489.8°Cat760mmHg
Vapour
2.9E-14mmHg at 25°C
Flash Point
120.2°C
Safety and Handling
Risk Statements
R25
Safety Statements
S36/37/39;S45
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 2811
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic 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:390.864g/mol
  • Molecular Formula:C17H23NO3
  • Compound Is Canonicalized:True
  • Exact Mass:390.135
  • Monoisotopic Mass:390.135
  • Complexity:368
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:90.7A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIACAAADQrBniQ+iJMIEgCo AzT3TACCgCAxByAI2CA4ZtgIJOLBk5GEMAhggADI2YcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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  • Fax:86-571-88938652
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  • Tel:86-571-87396430
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