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DADPS Biotin Alykne structure
DADPS Biotin Alykne structure

DADPS Biotin Alykne

Iupac Name:1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid
CAS No.: 22832-87-7
Molecular Weight:479.135
Modify Date.: 2022-04-16 15:33
1. Names and Identifiers
1.1 Name
DADPS Biotin Alykne
1.2 Synonyms

Biotin-PEG4-amino-t-Bu-DADPS-C3-alykne

1.3 CAS No.
22832-87-7
1.4 CID
68553
1.5 Molecular Formula
C12H15ClN4O4 (isomer)
1.6 Inchi
InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
1.7 InChkey
MCCACAIVAXEFAL-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]
1.9 Isomers Smiles
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]
2. Properties
3.1 Melting point
170-185°C
3.1 Refractive index
1.6200 (estimate)
3.1 Precise Quality
476.98200
3.1 PSA
93.10000
3.1 logP
6.63030
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
22-43
4.1 Safety Statements
36/37
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H302-H317
4.1 RIDADR
3249
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
NI4771000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 479.135g/mol
  • Molecular Formula: C12H15ClN4O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 478.978717
  • Monoisotopic Mass: 476.981667
  • Complexity: 441
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 93.1
  • Heavy Atom Count: 29
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADccB7OAAHAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIECAAADBbhmiY9kJcMVAChAjBnZQACgC0xF6AJyAAYOoiKbiKBuxmXMAAswAOYqCeQwKAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==
7. Realated Product Infomation