1. Names and Identifiers
- 1.1 Name
- HELIOTRINE
- 1.2 Synonyms
- (+)-Heliotrine; (2S)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutyric acid [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl; (2S)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutyric acid [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester; 7S-Heliotrine; 9-Heliotrylheliotridine; Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1α,7[R*(S*)],7aα]]-; Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-; C10324; Heliotrin;
- 1.3 CAS No.
- 303-33-3
- 1.4 CID
- 906426
- 1.5 Molecular Formula
- C16H27NO5
- 1.6 Inchi
- InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
- 1.7 InChkey
- LMFKRLGHEKVMNT-UJDVCPFMSA-N
- 1.8 Canonical Smiles
- CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
- 1.9 Isomers Smiles
- C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
2. Properties
- 2.1 Solubility
- 略溶 (16 g/L) (25 oC),
- 2.2 Color/Form
- Powder
- 2.3 pKa
- 12.12±0.29(Predicted)
- 2.4 StorageTemp
- 2-8°C
3. Use and Manufacturing
- 3.1 Description
-
Heliotrine is a member of pyrrolizines.
4. Safety and Handling
- 4.1 Report
-
EPA Genetic Toxicology Program.
- 4.2 Safety
-
A poison by ingestion, intravenous, and intraperitoneal routes. Experimental teratogenic and reproductive effects. Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Safety Statements: 22-36/37/39-45
S22: Do not breathe dust.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
HazardClass: 6.1(b)
RIDADR: 1544
PackingGroup: III
- 4.3 Toxicity
- LD50 intravenous in mouse: 251mg/kg
5. 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
6. Computed Properties
- Molecular Weight：313.394g/mol
- Molecular Formula：C16H27NO5
- Compound Is Canonicalized：True
- Exact Mass：0.1
- XLogP3-AA：313.18892296
- Monoisotopic Mass：313.18892296
- Complexity：450
- Rotatable Bond Count：7
- Hydrogen Bond Donor Count：2
- Hydrogen Bond Acceptor Count：6
- Topological Polar Surface Area：79.2
- Heavy Atom Count：：22
- Defined Atom Stereocenter Count：4
- 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：AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7.Other Information
- Mesh Entry Terms
- heliotrine
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Tel:
Update Time:2019/02/23
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Tel:
Update Time:2019/04/01
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Update Time:2019/04/01
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Update Time:2022/01/01
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Update Time:2022/01/01
9. Realated Product Infomation
EN
