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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical
Cyclonovanin-B structure
Cyclonovanin-B structure

Cyclonovanin-B

Iupac Name:(2S,3S)-2-amino-3-methylpentanoic acid
CAS No.:73-32-5
Molecular Weight:131.17292
1. Names and Identifiers
1.1 Name
Cyclonovanin-B
1.2 Synonyms

Acetic acid (3aS,5aS,8S,9S,9bS)-9-hydroxy-5a,9-dimethyl-3-methylene-2-oxo-dodecahydro-naphtho[1,2-b]furan-8-yl ester

1.3 CAS No.
73-32-5
1.4 CID
6306
1.5 Molecular Formula
C11H13NO7 (isomer)
1.6 Inchi
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
1.7 InChkey
AGPKZVBTJJNPAG-WHFBIAKZSA-N
1.8 Canonical Smiles
CCC(C)C(C(=O)O)N
1.9 Isomers Smiles
CC[C@H](C)[C@@H](C(=O)O)N
2. Properties
3.1 Density
1.432
3.1 Melting point
168-170℃
3.1 Refractive index
40.5 ° (C=4, 6mol/L HCl)
3.1 Vapour pressure
6.85X10-9 mm Hg at 25 °C (est)
3.1 Precise Quality
131.09500
3.1 PSA
63.32000
3.1 logP
1.14470
3. Safety and Handling
4.1 Risk Statements
R40
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
NR4705000
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:131.17292g/mol
  • Molecular Formula:C11H13NO7
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:131.094628657
  • Monoisotopic Mass:131.094628657
  • Complexity:103
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:9
  • 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:1
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