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Home> Hot Product Listed R   > Riboflavin5'-(trihydrogen diphosphate), 6-thiocyanato-, P'®5'-ester with adenosine (9CI)
132112-35-7 structure

Riboflavin5'-(trihydrogen diphosphate), 6-thiocyanato-, P'®5'-ester with adenosine (9CI)

CAS No.:132112-35-7
Molecular Weight:328.87736
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

6-thiocyanato-FAD Benzo[g]pteridine,riboflavin 5'-(trihydrogen diphosphate) deriv.

Inchi
InChI=1/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1
Canonical Smiles
CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl
Isomers Smiles
CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl
Properties
Melting Point
267-269°C
Boiling Point
851.4°Cat760mmHg
Alpha
D20 -7.28° (c = 2 in water)
Safety and Handling
Risk Statements
26/27/28-41
Safety Statements
22-36/37/39-45-39-26
Transport
UN 2811 6.1 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:328.87736g/mol
  • Molecular Formula:
  • Exact Mass:328.191756
  • Monoisotopic Mass:328.191756
  • Complexity:308
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:33.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:1
  • 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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