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CID 130568978 structure
CID 130568978 structure

CID 130568978

Iupac Name:(2R,3R)-2,3-dihydroxybutanedioic acid;
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
CAS No.:129101-54-8
Molecular Weight:400.42352
1. Names and Identifiers
1.1 Name
CID 130568978
1.2 Synonyms

(3-Chloropyridin-4-yl)methanethiol 1646529-92-1

1.3 CAS No.
129101-54-8
1.4 CID
6918078
1.5 Molecular Formula
C6H15NO2 (isomer)
1.6 Inchi
InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m01/s1
1.7 InChkey
GWHQHAUAXRMMOT-MBANBULQSA-N
1.8 Canonical Smiles
CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C.C(C(C(=O)O)O)(C(=O)O)O
1.9 Isomers Smiles
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
123-1250C
3.2 Vapour
0.000416mmHg at 25°C
3.3 Alpha
D20 +4.7° (c = 5 in ethanol)
4. Safety and Handling
4.1 HazardClass
6.1
4.2 PackingGroup
III
4.3 Transport
UN 2811 6.1 / PGII
5. 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

6. Computational chemical data
  • Molecular Weight:400.42352g/mol
  • Molecular Formula:C6H15NO2
  • Exact Mass:400.184566
  • Monoisotopic Mass:400.184566
  • Complexity:402
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:148
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:3
  • 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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