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Home> Hot Product Listed 2   > 2,3-dibromo-5-ethoxy-4-methoxybenzaldehyde
142217-69-4 structure

2,3-dibromo-5-ethoxy-4-methoxybenzaldehyde

Iupac Name:2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one
CAS No.:142217-69-4
Molecular Weight:277.284
Molecular Formula:C14H11CL2N3O (isomer)
Names and Identifiers
Synonyms

AK428694 AKOS000303761 en300-228065 MOLPORT-000-885-778 SBB020031 STK348885 ZINC2734155

Inchi
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1
InChkey
QDGZDCVAUDNJFG-FXQIFTODSA-N
Canonical Smiles
C=C1C(CC(C1CO)O)N2C=NC3=C2NC(=NC3=O)N
Isomers Smiles
C=C1[C@@H]([C@H](CC1N2C=NC3=C2NC(=NC3=O)N)O)CO
Properties
Melting Point
249-252°C
Refractive Index
1.837
HS Code
29339900
Safety and Handling
Safety Statements
24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:277.284g/mol
  • Molecular Formula:C14H11CL2N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:277.117
  • Monoisotopic Mass:277.117
  • Complexity:480
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:126A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzsAAAAAAAAAAAAAAAAAAAAeIAAAAgAAAAAAAAAEABgAAAHgAQCAAADTzhlgYFsBfMEgCo AwdzdACAgC03EKABUAGoVEiAWApAySAUQIAPwALAAGGwUAMOAAAAAAAAAAAAAAAAAAAAACEABAAA AA==
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