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Diflapolin structure
Diflapolin structure

Diflapolin

Iupac Name:N-(furan-2-ylmethyl)-7H-purin-6-amine;hydrochloride
CAS No.:6046-79-3
Molecular Weight:251.674
1. Names and Identifiers
1.1 Name
Diflapolin
1.2 Synonyms

1-(4-(Benzo[d]thiazol-2-ylmethoxy)-2-methylphenyl)-3-(3,4-dichlorophenyl)urea 1-[4-(1,3-Benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)urea N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N'-(3,4-dichlorophenyl)urea N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N'-(3,4-dichlorophenyl)urea ISO 9001:2015 REACH Urea, N-[4-(2-benzothiazolylmethoxy)-2-methylphenyl]-N'-(3,4-dichlorophenyl)- Urea, N-[4-(2-benzothiazolylmethoxy)-2-methylphenyl]-N'-(3,4-dichlorophenyl)-

1.3 CAS No.
6046-79-3
1.4 CID
3830
1.5 Molecular Formula
C16H26ClNO (isomer)
1.6 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)
1.7 InChkey
QANMHLXAZMSUEX-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
1.9 Isomers Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
2. Properties
2.1 Density
0.9±0.1 g/cm3
2.2 Melting Point
266.5 °C
2.3 Boiling Point
405.9±8.0 °C at 760 mmHg
2.4 Vapour
4.32E-11mmHg at 25°C
3. Safety and Handling
3.1 Risk Statements
68-36/37/38
3.2 Safety Statements
S24/25
4. Computational chemical data
  • Molecular Weight:251.674g/mol
  • Molecular Formula:C16H26ClNO
  • 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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