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L-Proline, 1-[N-(N-acetyl-L-alanyl)-L-alanyl]-,2-[(2-amino-1-methyl-2-oxoethoxy)carbonyl]-2-methylhydrazide, (S)- structure
L-Proline, 1-[N-(N-acetyl-L-alanyl)-L-alanyl]-,2-[(2-amino-1-methyl-2-oxoethoxy)carbonyl]-2-methylhydrazide, (S)- structure

L-Proline, 1-[N-(N-acetyl-L-alanyl)-L-alanyl]-,2-[(2-amino-1-methyl-2-oxoethoxy)carbonyl]-2-methylhydrazide, (S)-

Iupac Name:trimethyl borate
CAS No.:121-43-7
Molecular Weight:103.91276
1. Names and Identifiers
1.1 Name
L-Proline, 1-[N-(N-acetyl-L-alanyl)-L-alanyl]-,2-[(2-amino-1-methyl-2-oxoethoxy)carbonyl]-2-methylhydrazide, (S)-
1.2 CAS No.
121-43-7
1.3 CID
8470
1.4 Molecular Formula
C19H19N3O8 (isomer)
1.5 Inchi
InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3
1.6 InChkey
WRECIMRULFAWHA-UHFFFAOYSA-N
1.7 Canonical Smiles
B(OC)(OC)OC
1.8 Isomers Smiles
B(OC)(OC)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
-34℃
3.2 Vapour
136.43 mmHg
3.3 Refractive Index
1.3562-1.3582
4. Safety and Handling
4.1 Risk Statements
R11;R21
4.2 Safety Statements
S16;S2;S23;S25
4.3 HazardClass
3
4.3 PackingGroup
II
4.4 Transport
UN 2416
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Dermal, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H312 Harmful in contact with skin

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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

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

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

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

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:103.91276g/mol
  • Molecular Formula:C19H19N3O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:104.0644743
  • Monoisotopic Mass:104.0644743
  • Complexity:31.7
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.7
  • Heavy Atom Count:7
  • 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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