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

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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

View all

5. Computational chemical data

Molecular Weight: 606.777g/mol
Molecular Formula: C_₁₅H_₂₀N_₂O_₂S_₂
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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