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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Vitamins, Amino Acids and Coenzymes
(1S,2S)-Cyclopropane-1,2-diamine structure
(1S,2S)-Cyclopropane-1,2-diamine structure

(1S,2S)-Cyclopropane-1,2-diamine

Iupac Name:disodium;[(2R,3S)-3-methyloxiran-2-yl]-dioxido-oxo-$l^{5}-phosphane
CAS No.:26016-99-9
Molecular Weight:182.02300
1. Names and Identifiers
1.1 Name
(1S,2S)-Cyclopropane-1,2-diamine
1.2 CAS No.
26016-99-9
1.3 CID
73491
1.4 Molecular Formula
C7H3CL2N3O2S (isomer)
1.5 Inchi
InChI=1S/C3H7O4P.2Na/c1-2-3(7-2)8(4,5)6;;/h2-3H,1H3,(H2,4,5,6);;/q;2*+1/p-2/t2-,3+;;/m0../s1
1.6 InChkey
QZIQJIKUVJMTDG-JSTPYPERSA-L
1.7 Canonical Smiles
CC1C(O1)P(=O)([O-])[O-].[Na+].[Na+]
1.8 Isomers Smiles
C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Na+].[Na+]
2. 3D Conformer
3. Properties
3.1 Melting Point
>300°C
3.2 Vapour
1.34E-05mmHg at 25°C
4. Safety and Handling
4.1 Risk Statements
R11
4.2 Safety Statements
S16; S26; S36/37/39; S45
5. 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

6. Computational chemical data
  • Molecular Weight:182.02300g/mol
  • Molecular Formula:C7H3CL2N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:181.972
  • Monoisotopic Mass:181.972
  • Complexity:127
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.7A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcYBAODIAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGggAACAACBSogAICAAAABBAA QAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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