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BENZTROPINE MESYLATE (N-METHYL-D3, 98%) 95% CHEMICAL PURITY structure
BENZTROPINE MESYLATE (N-METHYL-D3, 98%) 95% CHEMICAL PURITY structure

BENZTROPINE MESYLATE (N-METHYL-D3, 98%) 95% CHEMICAL PURITY

CAS No.: 3093-35-4
Molecular Weight:454.963
Modify Date.: 2022-03-22 01:09
1. Names and Identifiers
1.1 Name
BENZTROPINE MESYLATE (N-METHYL-D3, 98%) 95% CHEMICAL PURITY
1.2 CAS No.
3093-35-4
1.3 CID
443943
1.4 Molecular Formula
C47H54ClN7O7S (isomer)
1.5 Inchi
InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
1.6 InChkey
MUQNGPZZQDCDFT-JNQJZLCISA-N
1.7 Canonical Smiles
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C
1.8 Isomers Smiles
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F
2. Properties
3.1 Melting point
264-265° (dec)
3.1 Refractive index
1.566
3.1 Precise Quality
454.19200
3.1 PSA
72.83000
3.1 logP
3.88930
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R63
4.1 Safety Statements
S36
4.1 Hazard Declaration
H361
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
TU5010200
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

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.

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: 454.963g/mol
  • Molecular Formula: C47H54ClN7O7S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 454.1922300
  • Monoisotopic Mass: 454.1922300
  • Complexity: 887
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 72.8
  • Heavy Atom Count: 31
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcfB4OQAEAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwIACAAAD1eggEICCAAABgCIAqBSAAIAAAAgAAAACAFAAkhREBYBAQQiQAAEoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==
7. Realated Product Infomation