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Home> Encyclopedia > Hot Product Listed 2   > 2-11-Substance P
22879-79-4 structure

2-11-Substance P

Iupac Name:5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
CAS No.:22879-79-4
Molecular Weight:244.31
Molecular Formula:C22H28O13 (isomer)
Names and Identifiers
Synonyms

Substance P decapeptide Substance P2-11 SubstanceP, 1-de-L-arginine-

Inchi
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChkey
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Canonical Smiles
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Isomers Smiles
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
Properties
Density
0.878
Melting Point
231-233 °C(lit.)
Vapour
1.19E-14mmHg at 25°C
Refractive Index
90.5 ° (C=2, 0.1mol/L NaOH)
Flash Point
219.3°C
Alpha
89 o (C=1, 0.1N NAOH)
HS Code
29362930
Storage temp
−20°C
Safety and Handling
Risk Statements
20/21/22-36/37/38
Safety Statements
S24/25
Transport
OTH
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:244.31g/mol
  • Molecular Formula:C22H28O13
  • Compound Is Canonicalized:True
  • Exact Mass:244.088
  • Monoisotopic Mass:244.088
  • Complexity:298
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:3
  • 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: AAADceBzMABAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAWAAAAAAAAHgQQCAAACCjFwASBCALAAggI AACQGAAAAAAAABAAAIEIAACAQBIggAAUQAAMFgIgAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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