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MCULE-8081945742 structure
MCULE-8081945742 structure

MCULE-8081945742

Iupac Name:5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol
CAS No.:62023-90-9
Molecular Weight:266.34
1. Names and Identifiers
1.1 Name
MCULE-8081945742
1.2 Synonyms

3-amino-n-{3-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrazine-2-carboxamide MOLPORT-020-162-666 Z1131093084 ZINC69631699

1.3 CAS No.
62023-90-9
1.4 CID
72740
1.5 Molecular Formula
C17H20N6O2 (isomer)
1.6 Inchi
InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3
1.7 InChkey
XNVMKPYDOHZJLR-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
1.9 Isomers Smiles
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
2. Properties
3.1 Refractive index
1.67
3.1 Precise Quality
266.13100
3.1 PSA
40.46000
3.1 logP
4.12320
3. 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

4. Computational chemical data
  • Molecular Weight:266.34g/mol
  • Molecular Formula:C17H20N6O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:266.130679813
  • Monoisotopic Mass:266.130679813
  • Complexity:366
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:20
  • 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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