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CID 116685436 structure
CID 116685436 structure

CID 116685436

Iupac Name:(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CAS No.: 87333-19-5
Molecular Weight:416.518
Modify Date.: 2022-02-11 09:57
1. Names and Identifiers
1.1 Name
CID 116685436
1.2 Synonyms

3-(6-Methylpiperidin-2-yl)cyclohexane-1,2-dione

1.3 CAS No.
87333-19-5
1.4 CID
5362129
1.5 Molecular Formula
C12H5Cl5O (isomer)
1.6 Inchi
InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
1.7 InChkey
HDACQVRGBOVJII-JBDAPHQKSA-N
1.8 Canonical Smiles
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O
1.9 Isomers Smiles
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O
2. Properties
3.1 Melting point
106-108°C
3.1 Vapour pressure
3.80X10-11 mm Hg at 25 deg C (est)
3.1 Precise Quality
416.23100
3.1 PSA
95.94000
3.1 logP
2.71200
3. Safety and Handling
4.1 Risk Statements
R36/38
4.1 Safety Statements
S26;S37/39
4.1 WGK Germany
2
4.1 RTECS
GY5879600
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 416.518g/mol
  • Molecular Formula: C12H5Cl5O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 416.23112213
  • Monoisotopic Mass: 416.23112213
  • Complexity: 619
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 95.9
  • Heavy Atom Count: 30
  • Defined Atom Stereocenter Count: 5
  • 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: AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAWAAABAAAAHgAQCAAADSjhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTCXYAAklgCYiAeY2bOeAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==
7. Realated Product Infomation