MOLPORT-009-245-181
- Iupac Name：2,2,2-trideuterio-1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
- CAS No.: 65277-42-1
- Molecular Weight：534.452
- Modify Date.: 2022-02-23 11:08
1. Names and Identifiers
- 1.1 Name
- MOLPORT-009-245-181
- 1.2 Synonyms
[(naphthalen-2-yl)carbamoyl]methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate AC1N7RNC MCULE-6781814486 Z19634242
- 1.3 CAS No.
- 65277-42-1
- 1.4 CID
- 456201
- 1.5 Molecular Formula
- C17H24N2S2 (isomer)
- 1.6 Inchi
- InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
- 1.7 InChkey
- XMAYWYJOQHXEEK-OZXSUGGESA-N
- 1.8 Canonical Smiles
- CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
- 1.9 Isomers Smiles
- CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
2. Properties
- 3.1 Melting point
- 146℃
- 3.1 Refractive index
- -10.5 ° (C=0.4, CHCl3)
- 3.1 Vapour pressure
- 6.41X10-14 mm Hg at 25 deg C (est)
- 3.1 Precise Quality
- 530.14900
- 3.1 PSA
- 69.06000
- 3.1 logP
- 4.20870
3. Safety and Handling
- 4.1 Symbol
- GHS06;GHS08;GHS09;
- 4.1 Signal Word
- DANGER
- 4.1 Risk Statements
- R25
- 4.1 Safety Statements
- S36;S45
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 6.1(b)
- 4.1 Hazard Declaration
- H301; H360F; H373; H410
- 4.1 RIDADR
- UN 2811
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- TK7912300
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 3
Specific target organ toxicity \u2013 repeated exposure, Category 2
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1
Reproductive toxicity, Category 1B
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |    |
| Signal word | Danger |
| Hazard statement(s) | H301 Toxic if swallowed H410 Very toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P273 Avoid release to the environment. 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. |
| Response | P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P314 Get medical advice/attention if you feel unwell. P391 Collect spillage. 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: 534.452g/mol
- Molecular Formula: C17H24N2S2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 530.1487608
- Monoisotopic Mass: 530.1487608
- Complexity: 735
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 69.1
- Heavy Atom Count: 36
- Defined Atom Stereocenter Count: 2
- 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: AAADceB7uAAGAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAAAB0AAAHgIAAAAADB7hmiY/3pcMFACoAjV3dACCiC0xN6AJyAAefoifbiLFu5u3OCjtxhPe6CewwKAOBEAAAACBAAAIgAAAAQIAAAAAAAAAAA==
7. Realated Product Infomation
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