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Home> Hot Product Listed A   > AKOS009551928
1637-39-4 structure

AKOS009551928

Iupac Name:(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
CAS No.:1637-39-4
Molecular Weight:219.24300
Molecular Formula:C18H24F3N3O2 (isomer)
Names and Identifiers
Synonyms

10364-73-5 4-(5-butyl-1,2,4-oxadiazol-3-yl)aniline AK195193 BG01522270 BG01522271 KM3650 mfcd12191346 SCHEMBL17978547 ZINC35696877

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)/b7-2+
InChkey
UZKQTCBAMSWPJD-FARCUNLSSA-N
Canonical Smiles
CC(=CCNC1=NC=NC2=C1NC=N2)CO
Isomers Smiles
C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
Properties
Melting Point
207 °C
Vapour
1.78E-14mmHg at 25°C
Refractive Index
1.719
Safety and Handling
Safety Statements
S22-S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1637-39-4 EC: AKOS009551928 ·ECHA C&L Inventory for CAS: CAS: 1637-39-4 EC: AKOS009551928
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:219.24300g/mol
  • Molecular Formula:C18H24F3N3O2
  • 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:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgAQCAAADAjhlwYH8L7JkgCg AyZjZACAgC2REKABWaAoVBCAXABASUAUVAgIEALAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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