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Imidazo[1,2-a]pyrimidine-6-carbonitrile structure
Imidazo[1,2-a]pyrimidine-6-carbonitrile structure

Imidazo[1,2-a]pyrimidine-6-carbonitrile

Iupac Name:(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CAS No.:652-67-5
Molecular Weight:146.14
1. Names and Identifiers
1.1 Name
Imidazo[1,2-a]pyrimidine-6-carbonitrile
1.2 CAS No.
652-67-5
1.3 CID
12597
1.4 Molecular Formula
C14H14N2O2 (isomer)
1.5 Inchi
InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
1.6 InChkey
KLDXJTOLSGUMSJ-JGWLITMVSA-N
1.7 Canonical Smiles
C1C(C2C(O1)C(CO2)O)O
1.8 Isomers Smiles
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O
2. Properties
3.1 Density
1.304±0.06 g/cm3(Predicted)
3.1 Melting point
60-63 °C(lit.)
3.1 Refractive index
45 ° (C=5, H2O)
3.1 Precise Quality
146.05800
3.1 PSA
58.92000
3.1 logP
-1.49420
3.1 pKa
3.05±0.30(Predicted)
3. Safety and Handling
4.1 Risk Statements
22
4.1 Safety Statements
24/25
4.1 WGK Germany
2
4.1 RTECS
LZ4380000
4. 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

5. Computational chemical data
  • Molecular Weight:146.14g/mol
  • Molecular Formula:C14H14N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:146.05790880
  • Monoisotopic Mass:146.05790880
  • Complexity:122
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.9
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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