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Home> Encyclopedia >   /  Carbonate  /  Others  /  Inorganic Chemicals  /  Alkali  /  Pharmaceutical Intermediates
MCULE-9192694091 structure
MCULE-9192694091 structure

MCULE-9192694091

Iupac Name:zinc;carbonate
CAS No.:3486-35-9
Molecular Weight:125.388
1. Names and Identifiers
1.1 Name
MCULE-9192694091
1.2 Synonyms

MOLPORT-020-038-067 n-[3-(4-methyl-1h-pyrazol-1-yl)butan-2-yl]cyclopentanamine n-[3-(4-methylpyrazol-1-yl)butan-2-yl]cyclopentanamine Z1143065023

1.3 CAS No.
3486-35-9
1.4 CID
19005
1.5 Molecular Formula
C16H21N5OS (isomer)
1.6 Inchi
InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
1.7 InChkey
FMRLDPWIRHBCCC-UHFFFAOYSA-L
1.8 Canonical Smiles
C(=O)([O-])[O-].[Zn+2]
1.9 Isomers Smiles
C(=O)([O-])[O-].[Zn+2]
2. Properties
3.1 Melting point
decomposes [KIR84]
3.1 Precise Quality
559.64200
3.1 PSA
214.51000
3.1 logP
-5.52010
3. Safety and Handling
4.1 Risk Statements
S22-S24/25
4.1 Safety Statements
S24/25
4.1 Hazard Class
9.2
4.1 WGK Germany
1
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:125.388g/mol
  • Molecular Formula:C16H21N5OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:123.913886
  • Monoisotopic Mass:123.913886
  • Complexity:18.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.2
  • Heavy Atom Count:5
  • 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
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