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Home> Hot Product Listed A   > AC1Q1QXT
13114-27-7 structure

AC1Q1QXT

Iupac Name:2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
CAS No.:13114-27-7
Molecular Weight:219.248
Molecular Formula:C11H13BRO (isomer)
Names and Identifiers
Synonyms

3-(2-fluorophenyl)butanoic acid AKOS008113593 EN300-65475 MCULE-9853096824 MOLPORT-006-022-384 NE34533 SCHEMBL6443530 Z1259161937

Inchi
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)
InChkey
UZKQTCBAMSWPJD-UHFFFAOYSA-N
Canonical Smiles
CC(=CCNC1=NC=NC2=C1NC=N2)CO
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:219.248g/mol
  • Molecular Formula:C11H13BRO
  • Compound Is Canonicalized:True
  • Exact Mass:219.112
  • Monoisotopic Mass:219.112
  • Complexity:258
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:86.7A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgAQCAAADAjhlwYH8L7JkgCg AyZjZACAgC2REKABWaAoVBCAXABASUAUVAgIEALAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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