2-Amino-6-carboethoxy-4-methoxybenzothiazole
- Iupac Name:(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- CAS No.: 129453-61-8
- Molecular Weight:606.777
- Modify Date.: 2022-02-23 11:13
1. Names and Identifiers
- 1.1 Name
- 2-Amino-6-carboethoxy-4-methoxybenzothiazole
- 1.2 Synonyms
2-Amino-4-methoxy-benzothiazole-6-carboxylic acid ethyl ester 2-amino-6-carboethoxy-4-methoxybenzothiazole 6-Benzothiazolecarboxylic acid, 2-amino-4-methoxy-, ethyl ester AKOS022664786 amino-methoxy-benzothiazolecarboxylic acid ethyl ester Ethyl 2-amino-4-methoxy-6-benzothiazolecarboxylate
- 1.3 CAS No.
- 129453-61-8
- 1.4 CID
- 104741
- 1.5 Molecular Formula
- C15H20N2O2S2 (isomer)
- 1.6 Inchi
- InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
- 1.7 InChkey
- VWUXBMIQPBEWFH-WCCTWKNTSA-N
- 1.8 Canonical Smiles
- CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
- 1.9 Isomers Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
2. Properties
- 3.1 Melting point
- 104-106°C
- 3.1 Refractive index
- 1.521
- 3.1 Vapour pressure
- 3.95E-19mmHg at 25°C
- 3.1 Precise Quality
- 606.31700
- 3.1 PSA
- 76.74000
- 3.1 logP
- 9.54830
3. Safety and Handling
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- KG7623000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Reproductive toxicity, Category 1B
Reproductive toxicity, Additional category for effects on or via lactation
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Danger |
Hazard statement(s) | H360 May damage fertility or the unborn child H362 May cause harm to breast-fed children H413 May cause long lasting harmful effects to aquatic life |
Precautionary statement(s) | |
Prevention | P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P263 Avoid contact during pregnancy and while nursing. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment. |
Response | P308+P313 IF exposed or concerned: Get medical advice/ attention. |
Storage | P405 Store locked up. |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 606.777g/mol
- Molecular Formula: C15H20N2O2S2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 606.31660734
- Monoisotopic Mass: 606.31660734
- Complexity: 854
- Rotatable Bond Count: 14
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 9
- Topological Polar Surface Area: 76.7
- Heavy Atom Count: 41
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB8McBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGwQACAAADxSk2BKyBoAAAgqAAiBCAEBCAAAgIBAIiAAGCIgINiKiERKAcAAkwBEomAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==
6. Question & Answer
-
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