9H-Purine,6-(phenylthio)- 5450-35-1 CAS NO.5450-35-1

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Product Details

Keywords

9H-Purine,6-(phenylthio)-
5450-35-1
98%

Quick Details

ProName: 9H-Purine,6-(phenylthio)- 5450-35-1
CasNo: 5450-35-1
Molecular Formula: C11H8 N4 S
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: according to client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram

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Details

【Name】
9H-Purine,6-(phenylthio)-
【Iupac name】
6-phenylsulfanyl-7H-purine
【CAS Registry number】
5450-35-1
【Synonyms】
1H-Purine,6-(phenylthio)- (9CI)
Purine, 6-(phenylthio)- (6CI,7CI,8CI)
NSC 15746
【Molecular Formula】
C11H8 N4 S (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C11H8N4S/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h1-7,9H
【Canonical SMILES】
C1=CC=C(C=C1)SC2=NC=NC3=C2NC=N3
【MOL File】
5450-35-1.mol
Chemical and Physical Properties
【Density】
1.45g/cm3
【Boiling Point】
527.1°Cat760mmHg
【Refractive Index】
1.772
【Flash Point】
272.6°C
【Computed Properties】
Molecular Weight:228.27302 [g/mol]
Molecular Formula:C11H8N4S
XLogP3:2.7
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:4
Exact Mass:228.046967
MonoIsotopic Mass:228.046967
Topological Polar Surface Area:79.8
Heavy Atom Count:16
Formal Charge:0
Complexity:232
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:8

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