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Home> Encyclopedia >   /  Plant Growth Regulator  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Others  /  Other Chemicals
13,14-Picenedione structure
13,14-Picenedione structure

13,14-Picenedione

Iupac Name:N-(furan-2-ylmethyl)-7H-purin-6-amine;hydrochloride
CAS No.:525-79-1
Molecular Weight:215.21100
1. Names and Identifiers
1.1 Name
13,14-Picenedione
1.2 Synonyms

13,14-dihydropicene-13,14-dione 13,14-Picenedione 13,14-picenequinone 24743-18-8 AC1MI0RO CTK1A4547 DTXSID20179469 J3.528.158D picene-13,14-dione PL035068

1.3 CAS No.
525-79-1
1.4 CID
3830
1.5 EINECS(EC#)
242-198-3
1.6 Molecular Formula
C13H32I2N2O (isomer)
1.7 Inchi
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
1.8 InChkey
QANMHLXAZMSUEX-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
1.10 Isomers Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
2. Properties
2.1 Density
1.28
2.2 Melting Point
269-271°C (dec.)(lit.)
2.3 Boiling Point
574°Cat760mmHg
2.4 Vapour
4.32E-11mmHg at 25°C
2.5 Refractive Index
1.7610 (estimate)
2.6 Flash Point
282°C
3. Safety and Handling
3.1 Risk Statements
R68; R36/37/38
3.2 Safety Statements
S23-S24/25-S22
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:215.21100g/mol
  • Molecular Formula:C13H32I2N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:215.08070993
  • Monoisotopic Mass:215.08070993
  • Complexity:239
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:79.6
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • 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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