T6850130

Iupac Name：[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate

CAS No.：427-51-0

Molecular Weight：416.93766

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1. Names and Identifiers

1.1 Name: T6850130
1.2 Synonyms: 5-chloro-6-[(1-methyl-1h-imidazol-2-yl)sulfanyl]-n-(4h-1,2,4-triazol-3-yl)pyridine-3-carboxamide MCULE-2490306859 MOLPORT-009-588-185 Z998864162 ZINC58341427

1.3 CAS No.: 427-51-0

1.4 CID: 9880

1.5 Molecular Formula: C₁₄H₁₇F₃N₂O₄ (isomer)

1.6 Inchi: InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

1.7 InChkey: UWFYSQMTEOIJJG-FDTZYFLXSA-N

1.8 Canonical Smiles: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C

1.9 Isomers Smiles: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C

2. Properties

3.1 Melting point: 200-201oC

3.1 Refractive index: 1.582

3.1 Vapour pressure: 3.78E-11mmHg at 25°C

3.1 Precise Quality: 416.17500

3.1 PSA: 60.44000

3.1 logP: 4.60760

3. Safety and Handling

4.1 Symbol: GHS07, GHS08

4.1 Signal Word: Warning

4.1 Risk Statements: R20/21/22;R40

4.1 Safety Statements: S26;S36

4.1 Hazard Declaration: H312 + H332-H351

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P280

4.1 WGK Germany: 3

4.1 RTECS: GZ2230000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H312 Harmful in contact with skin H332 Harmful if inhaled H351 Suspected of causing cancer
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. 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

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5. Computational chemical data

Molecular Weight：416.93766g/mol
Molecular Formula：C_₁₄H_₁₇F_₃N_₂O_₄
Compound Is Canonicalized：True
XLogP3-AA：3.6
Exact Mass：416.1754371
Monoisotopic Mass：416.1754371
Complexity：903
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：60.4
Heavy Atom Count：29
Defined Atom Stereocenter Count：8
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

6. Question & Answer

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