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AKOS027319517 structure
AKOS027319517 structure

AKOS027319517

Iupac Name:2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CAS No.: 540737-29-9
Molecular Weight:504.497
Modify Date.: 2022-02-12 00:56
1. Names and Identifiers
1.1 Name
AKOS027319517
1.2 Synonyms

2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)pyridine-5-sulfonyl chloride AK304619

1.3 CAS No.
540737-29-9
1.4 CID
10174505
1.5 Molecular Formula
C11H14N2O4 (isomer)
1.6 Inchi
InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1
1.7 InChkey
SYIKUFDOYJFGBQ-YLAFAASESA-N
1.8 Canonical Smiles
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
1.9 Isomers Smiles
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
2. Properties
3.1 Melting point
201 °C (decomp)
3.1 Precise Quality
504.19700
3.1 PSA
221.04000
3.1 logP
0.23418
3. Safety and Handling
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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: 504.497g/mol
  • Molecular Formula: C11H14N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 504.19686187
  • Monoisotopic Mass: 504.19686187
  • Complexity: 716
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Topological Polar Surface Area: 221
  • Heavy Atom Count: 36
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceB7vAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB+AAAHgAQCAAADWzBmwQ/uN/JkgC4BjP3fAKCgCmxAqAJ2aF4ZJiJ6NZAyMEURAhNNgLBQCDbJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==