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Home> Hot Product Listed 1   > [1,2,5]Oxadiazolo[3,4-d]pyrimidine-5,7-diamine,N7-methyl-
1078-21-3 structure

[1,2,5]Oxadiazolo[3,4-d]pyrimidine-5,7-diamine,N7-methyl-

Iupac Name:4-amino-3-phenylbutanoic acid
CAS No.:1078-21-3
Molecular Weight:179.219
Molecular Formula:C13H21IN2S2 (isomer)
Names and Identifiers
Synonyms

5-amino-7-methylaminofurazano[3,4-d]pyrimidine A0069/0002913 AC1L7WLW AKOS030534220 HE333701 MCULE-2960721012 n7-methyl[1,5]oxadiazolo[3,4-d]pyrimidine-5,7-diamine n-methyl-8-oxa-2,4,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,9-tetraene-3,5-diamine NSC 251047 nsc251047 nsc-251047 ST4000543 STK668035 XCBCPJUYAOFLJS-UHFFFAOYSA-N ZINC17060236

Inchi
InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChkey
DAFOCGYVTAOKAJ-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)C(CC(=O)O)CN
Properties
Density
1.08
Melting Point
194.0-202oC
Boiling Point
644.4°C at 760 mmHg
Vapour
7.98E-05mmHg at 25°C
Flash Point
354.8°C
Safety and Handling
HazardClass
IRRITANT
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

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

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:179.219g/mol
  • Molecular Formula:C13H21IN2S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.6
  • Exact Mass:179.095
  • Monoisotopic Mass:179.095
  • Complexity:164
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADQDBmAQwCIBAAgCI AiDSCAACAAAgAAAIiIEAAIgIIDKAkRGAYAAkkAAIiAe8yOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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