2-chloro-6-hydrazinyl-5H-purine 5404-88-6

Details:

【Name】
2-chloro-6-hydrazinyl-5H-purine
【CAS Registry number】
5404-88-6
【Synonyms】
BAS 00341579
AC1M3ULH
Ambcb5404886
MolPort-001-889-617
ZINC02893270
AKOS000610696
N'
-[(1E)-3-(4-Chlorophenyl)-3-oxo-1-propenyl]isonicotinohydrazide
Isonicotinic acid N'
-[3-(4-chloro-phenyl)-3-oxo-propenyl]-hydrazide
N'
-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyridine-4-carbohydrazide
Pyridine-4-carbohydrazide, N2-[3-(4-chlorophenyl)-3-oxopro-1-propen-1-yl]-
【Molecular Formula】
C5H5ClN6 (Products with the same molecular formula)
【Molecular Weight】
184.5864
【Inchi】
InChI=1/C5H5ClN6/c6-5-10-3-2(8-1-9-3)4(11-5)12-7/h1-2H,7H2,(H,8,9,10,11,12)
【InChIKey】
QCFNQRYMMJROEN-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C(=O)C=CNNC(=O)C2=CC=NC=C2)Cl
【Isomers smiles】
C1=CC(=CC=C1C(=O)/C=C/NNC(=O)C2=CC=NC=C2)Cl
【MOL File】
5404-88-6.mol
Chemical and Physical Properties
【Density】
2.15g/cm3
【Boiling Point】
332.9°C at 760 mmHg
【Refractive Index】
1.981
【Flash Point】
155.1°C
【Computed Properties】
Molecular Weight:301.72768 [g/mol]
Molecular Formula:C15H12ClN3O2
XLogP3-AA:3.1
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:5
Tautomer Count:8
Exact Mass:301.061804
MonoIsotopic Mass:301.061804
Topological Polar Surface Area:71.1
Heavy Atom Count:21
Formal Charge:0
Complexity:386
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:65