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Home> Hot Product Listed P   > Propanoic acid,2-(acetyloxy)-, cyclohexyl ester
96036-03-2 structure

Propanoic acid,2-(acetyloxy)-, cyclohexyl ester

Iupac Name:(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CAS No.:96036-03-2
Molecular Weight:383.463
Molecular Formula:C14H20N2O8S2 (isomer)
Names and Identifiers
Synonyms

NSC 406514

Inchi
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
InChkey
DMJNNHOOLUXYBV-PQTSNVLCSA-N
Canonical Smiles
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O
Properties
Density
1.382
Boiling Point
166.2°Cat760mmHg
Refractive Index
1.639
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-37/39
Safety

A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 126uL/kg (0.126mL/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 2, Pg. 300, 1950.

Specification

 Lactic acid, acetate, cyclohexyl ester , its cas register number is 64058-36-2. It also can be called 3-06-00-00032 (Beilstein Handbook Reference) ; BRN 3277946 .

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:383.463g/mol
  • Molecular Formula:C14H20N2O8S2
  • Compound Is Canonicalized:True
  • Exact Mass:383.151
  • Monoisotopic Mass:383.151
  • Complexity:679
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:136A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:6
  • 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: AAADceB7OABAAAAAAAAAAAAAAABYAWIAAAAAAAAABAAAAAAAAAAAHgQQCAAADTzlwAaCCAPAAgiI AAXQWAAAAAAgABAACIGIAEgCVB4ggCAUUAAGtgC4EQOYAQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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