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Home> Hot Product Listed Z   > ZINC35431546
36703-88-5 structure

ZINC35431546

Iupac Name:4-acetamidobenzoic acid;
9-[(2R,3R,4S,5R)-3,
4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;
1-(dimethylamino)propan-2-ol
CAS No.:36703-88-5
Molecular Weight:1115.23252
Molecular Formula:C12H17CLFN (isomer)
Names and Identifiers
Synonyms

1-(pyridin-3-ylmethyl)-1h-pyrrole-2-carboxylic acid AC1Q73PT AKOS009517481 EN300-64159 MOLPORT-016-635-384 NE58274

Inchi
InChI=1/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1
Canonical Smiles
CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O
Isomers Smiles
CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)
NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(C=N2)
[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 36703-88-5 EC: ZINC35431546 ·ECHA C&L Inventory for CAS: CAS: 36703-88-5 EC: ZINC35431546
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

Computational chemical data
  • Molecular Weight:1115.23252g/mol
  • Molecular Formula:C12H17CLFN
  • Exact Mass:1114.554641
  • Monoisotopic Mass:1114.554641
  • Complexity:658
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:13
  • Hydrogen Bond Acceptor Count:20
  • Topological Polar Surface Area:399
  • Heavy Atom Count:79
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:7
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