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Jacobine. structure
Jacobine. structure

Jacobine.

CAS No.: 6870-67-3
Molecular Weight:351.39400
Modify Date.: 2022-11-07 17:40
1. Names and Identifiers
1.1 Name
Jacobine.
1.2 Synonyms

(15R,20S)-15,20-Dihydro-15,20-epoxy-12-hydroxysenecionan-11,16-dione (2′S,3′S,5R,6R,14aR,14bR)-5,6,9,11,13,14,14a,14b-Octahydro-6-hydroxy-3′,5,6-trimethylspiro[[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-3(2H),2′-oxirane]-2,7(4H)-dione Jacobine Jacobine. NSC 89936 NSC-89936 Senecionan-11,16-dione, 15,20-epoxy-15,20-dihydro-12-hydroxy-, (15α,20S)- Spiro[[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-3(2H),2′-oxirane]-2,7(4H)-dione, 5,6,9,11,13,14,14a,14b-octahydro-6-hydroxy-3′,5,6-trimethyl-, (2′S,3′S,5R,6R,14aR,14bR)- Spiro[[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-3(2H),2′-oxirane]-2,7(4H)-dione, 5,6,9,11,13,14,14a,14b-octahydro-6-hydroxy-3′,5,6-trimethyl-, [3S-[3R*(R*),5S*,6S*,14aS*,14bS*]]- Spiro[[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-3(2H),2'-oxirane]-2,7(4H)-dione, 5,6,9,11,13,14,14a,14b-octahydro-6-hydroxy-3',5,6-trimethyl-, (2'S,3'S,5R,6R,14aR,14bR)-

1.3 CAS No.
6870-67-3
1.4 CID
442741
1.5 Molecular Formula
C18H25NO6 (isomer)
1.6 Inchi
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
1.7 InChkey
IAPHXJRHXBQDQJ-WKMWQDDRSA-N
1.8 Canonical Smiles
CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
1.9 Isomers Smiles
C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
2. Properties
3.1 Density
1.33g/cm3
3.1 Melting point
228ºC
3.1 Boiling point
574.1ºC at 760 mmHg
3.1 Refractive index
1.583
3.1 Flash Point
301ºC
3.1 Precise Quality
351.16800
3.1 PSA
88.60000
3.1 logP
0.34190
3.1 Color/Form
Powder
3.2 pKa
12.89±0.60(Predicted)
3.3 Water Solubility
Sol in chloroform; sparingly sol in ethanol, water and ether
In water, 1.5X10+5 mg/L @ 25 deg C /Estimated/
3.4 Spectral Properties
Specific optical rotation (chloroform): -40 deg at 20 deg C/D
3. Safety and Handling
4.1 Safety Statements
Poison by intravenous route. Questionable carcinogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
4.1 Packing Group
III
4.1 Octanol/Water Partition Coefficient
log Kow = -0.78 @ 25 deg C /Estimated/
4.2 Hazard Class
6.1(b)
4.2 RIDADR
UN 1544
4.2 Reactivities and Incompatibilities
Readily hydrolysed with alkali; reacts with hydrochloric acid to form the chlorhydrin, jaconine.
4.3 Safety
Poison by intravenous route. Questionable carcinogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 351.39400g/mol
  • Molecular Formula: C18H25NO6
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.3
  • Exact Mass: 351.16818752
  • Monoisotopic Mass: 351.16818752
  • Complexity: 648
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 88.6
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 6
  • 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: AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Recommended Suppliers
Global3SuppliersView all >>
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Jacobine
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/23
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Jacobine
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/04/01
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Jacobine
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/04/01
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7. Realated Product Infomation