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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
3D Mol Similar
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
Request For Quotation
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

View all
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
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Directory
1. Names and Identifiers
1.1 Name
1.2 CAS No.
1.3 CID
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2. Properties
3.1 Density
3.1 Melting point
3.1 Refractive index
3.1 Precise Quality
3.1 PSA
3.1 logP
3. Safety and Handling
4.1 Risk Statements
4.1 Safety Statements
4.1 RIDADR
4.1 WGK Germany
4.1 RTECS
4.MSDS
5.Computational chemical data
6.Related Questions
7.Recommended Suppliers
 
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