4-(2-Furanyl)-4-(tert-butyldimethylsiloxy)-1-butene

Iupac Name：benzenesulfonate;5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

CAS No.：96946-42-8

Molecular Weight：1243.487

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1. Names and Identifiers

1.1 Name: 4-(2-Furanyl)-4-(tert-butyldimethylsiloxy)-1-butene
1.2 Synonyms: {[1-(2-Furyl)-3-buten-1-yl]oxy}(dimethyl)(2-methyl-2-propanyl)silane Silane, (1,1-dimethylethyl)[[1-(2-furanyl)-3-buten-1-yl]oxy]dimethyl-

1.3 CAS No.: 96946-42-8

1.4 CID: 62886

1.5 Molecular Formula: C₉H₁₆ClNO₂ (isomer)

1.6 Inchi: InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1

1.7 InChkey: XXZSQOVSEBAPGS-DONVQRBFSA-L

1.8 Canonical Smiles: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]

1.9 Isomers Smiles: C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]

2. Properties

3.1 Melting point: 90-93 °C

3.1 Precise Quality: 1242.50000

3.1 PSA: 257.60000

3.1 logP: 11.32610

3. Safety and Handling

4.1 Symbol: GHS06

4.1 Signal Word: Danger

4.1 Risk Statements: 25-36

4.1 Safety Statements: 45

4.1 Hazard Declaration: H301-H319

4.1 RIDADR: UN 2811 6.1 / PGIII

4.1 Caution Statement: Missing Phrase - N15.00950417-P305 + P351 + P338

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth.
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：1243.487g/mol
Molecular Formula：C_₉H_₁₆ClNO_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：1242.50040612
Monoisotopic Mass：1242.50040612
Complexity：1560
Rotatable Bond Count：26
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：18
Topological Polar Surface Area：258
Heavy Atom Count：87
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：3

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