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Mikafen sodium sodium related substances 4 structure
Mikafen sodium sodium related substances 4 structure

Mikafen sodium sodium related substances 4

Iupac Name:propyl 4-hydroxybenzoate
CAS No.:94-13-3
Molecular Weight:180.20048
1. Names and Identifiers
1.1 Name
Mikafen sodium sodium related substances 4
1.2 Synonyms

Micafungin Impurity EQ: What is Micafungin Impurity E Q: What is the CAS Number of Micafungin Impurity E

1.3 CAS No.
94-13-3
1.4 CID
7175
1.5 Molecular Formula
C14H13Br (isomer)
1.6 Inchi
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
1.7 InChkey
QELSKZZBTMNZEB-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCOC(=O)C1=CC=C(C=C1)O
1.9 Isomers Smiles
CCCOC(=O)C1=CC=C(C=C1)O
2. Properties
3.1 Melting point
95-99℃
3.1 Refractive index
1.5050
3.1 Vapour pressure
3.07X10-4 mm Hg at 25 °C (est)
3.1 Precise Quality
180.07900
3.1 PSA
46.53000
3.1 logP
1.95900
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
Z01
4.1 RIDADR
无资料?
4.1 WGK Germany
1
4.1 RTECS
DH2800000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
Deshydroxy Micafungin Sodium is an impurity of Micafungin Sodium ( M342350) An echinocandin antifungal drug which inhibits the synthesis of 1,3-β-D-glucan, an essential component of the fungal cell wall, and represent a valuable treatment option for fungal infections.
6. Computational chemical data
  • Molecular Weight:180.20048g/mol
  • Molecular Formula:C14H13Br
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:180.078644241
  • Monoisotopic Mass:180.078644241
  • Complexity:160
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:13
  • 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:1
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