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Home> Encyclopedia >   /  General reagents  /  Acidity Regulators  /  Pharmaceutical Intermediates  /  Food Additives  /  Inorganic Acids
3-Azetidineacetonitrile, 1-(propylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]- structure
3-Azetidineacetonitrile, 1-(propylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]- structure

3-Azetidineacetonitrile, 1-(propylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-

Iupac Name:2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CAS No.:5949-29-1
Molecular Weight:210.1388
1. Names and Identifiers
1.1 Name
3-Azetidineacetonitrile, 1-(propylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-
1.2 CAS No.
5949-29-1
1.3 CID
22230
1.4 Molecular Formula
C13H14F2N2O3S (isomer)
1.5 Inchi
InChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
1.6 InChkey
YASYEJJMZJALEJ-UHFFFAOYSA-N
1.7 Canonical Smiles
C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O
1.8 Isomers Smiles
C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O
2. Properties
3.1 Melting point
-94 °C(lit.)
3.1 Refractive index
n20/D 1.359(lit.)
3.1 Vapour pressure
184 mm Hg ( 20 °C)
3.1 Precise Quality
210.03800
3.1 PSA
141.36000
3.1 logP
-1.31280
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
11-36-66-67-41-36/37/38-37/38
4.1 Safety Statements
9-16-26-37/39-36/37/39-36
4.1 Packing Group
I; II; III
4.1 Hazard Declaration
H319
4.1 RIDADR
UN 1090 3/PG 2
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
AL3150000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:210.1388g/mol
  • Molecular Formula:C13H14F2N2O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:210.03756727
  • Monoisotopic Mass:210.03756727
  • Complexity:227
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:133
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
6. Question & Answer
  • Citric acid monohydrate is a weak organic acid commonly used in the food, cosmetic and pharmaceutical industry. The parent base of Citric acid monohydrate, citrate, is a component of the Krebs cycle, and occurs naturally during metabolism in all living organisms. Citric acid monohydrate is found na...
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