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Terrelumamide A structure
Terrelumamide A structure

Terrelumamide A

Iupac Name:(2S)-2-amino-4-methylsulfanylbutanoic acid
CAS No.: 63-68-3
Molecular Weight:149.21100
Modify Date.: 2022-03-24 04:40
1. Names and Identifiers
1.1 Name
Terrelumamide A
1.2 Synonyms

Terrelulamide A

1.3 CAS No.
63-68-3
1.4 CID
6137
1.5 Molecular Formula
C9H11BrN2 (isomer)
1.6 Inchi
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
1.7 InChkey
FFEARJCKVFRZRR-BYPYZUCNSA-N
1.8 Canonical Smiles
CSCCC(C(=O)O)N
1.9 Isomers Smiles
CSCC[C@@H](C(=O)O)N
2. Properties
3.1 Melting point
284°C (dec.)(lit.)
3.1 Boiling point
412.1±38.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.5216 (estimate)
3.1 Vapour pressure
8.14X10-8 mm Hg at 25 deg C (est)
3.1 Precise Quality
149.05100
3.1 PSA
88.62000
3.1 logP
0.85170
3. Safety and Handling
4.1 Risk Statements
R33
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
PD0457000
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. Computational chemical data
  • Molecular Weight: 149.21100g/mol
  • Molecular Formula: C9H11BrN2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 149.05104977
  • Monoisotopic Mass: 149.05104977
  • Complexity: 97
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 88.6
  • Heavy Atom Count: 9
  • Defined Atom Stereocenter Count: 1
  • 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: AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==