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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical Intermediates  /  Food Additives  /  Organic Intermediate
1,3,6,9b-Tetraazaphenalene-4-carbonitrile, 7,9-dibromo-2-(dibromomethyl)- (9CI) structure
1,3,6,9b-Tetraazaphenalene-4-carbonitrile, 7,9-dibromo-2-(dibromomethyl)- (9CI) structure

1,3,6,9b-Tetraazaphenalene-4-carbonitrile, 7,9-dibromo-2-(dibromomethyl)- (9CI)

Iupac Name:methyl N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CAS No.:9012-76-4
Molecular Weight:161.16
1. Names and Identifiers
1.1 Name
1,3,6,9b-Tetraazaphenalene-4-carbonitrile, 7,9-dibromo-2-(dibromomethyl)- (9CI)
1.2 CAS No.
9012-76-4
1.3 CID
71853
1.4 Molecular Formula
C6H9BrO2 (isomer)
1.5 Inchi
InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1
1.6 InChkey
FLASNYPZGWUPSU-SICDJOISSA-N
1.7 Canonical Smiles
COC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)N)O)N)O)N)O)N)O)N)O)N)O
1.8 Isomers Smiles
COC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O)CO)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)N)O)N)O)N)O)N)O)N)O)N)O
2. Properties
3.1 Density
1.201±0.06 g/cm3(Predicted)
3.1 Melting point
88 deg C
3.1 Refractive index
1.7
3.1 Precise Quality
162.07700
3.1 PSA
95.94000
3.1 logP
-1.71130
3. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.1 Safety Statements
24/25-36-26
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
-
4.1 RTECS
FM6300000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:161.16g/mol
  • Molecular Formula:C6H9BrO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_21.4
  • Exact Mass:1525.6353145
  • Monoisotopic Mass:1525.6353145
  • Complexity:2630
  • Rotatable Bond Count:27
  • Hydrogen Bond Donor Count:29
  • Hydrogen Bond Acceptor Count:47
  • Topological Polar Surface Area:808
  • Heavy Atom Count:104
  • Defined Atom Stereocenter Count:45
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Chitosan as an amino polysaccharide polymer constructed from glucosamine units. It is prepared by partial hydrolysis of chtin, which is the fully acetylated polysaccharide. It has a pKa of 6.5, so as it is acidified (decreasing pH) the amino group becomes protonated, and becomes more positively cha...
  • Chitosan is a linear polymer formed by D-glucosamine and N-acetyl-D-glucosamine. This biopolymer and its derivatives are considered promoters of diverse biological activities, including antioxidant, antihypertensive, antiinflammatory, anticoagulant, antitumoral, antimicrobial, hypocholesterolemic, ...
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