[(2R,5S)-5-(1H-imidazol-5-yl)-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate 52759-89-4 CAS NO.52759-89-4

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Product Details

Keywords

NSC302548
[(2R,5S)-5-(1H-imidazol-5-yl)-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
52759-89-4

Quick Details

ProName: [(2R,5S)-5-(1H-imidazol-5-yl)-2-bicycl...
CasNo: 52759-89-4
Molecular Formula: C19H20N2O2
Appearance: Liquid
Application: Organic Chemicals
DeliveryTime: as client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram
Heavy metal: N/A
Grade: Industrial Grade

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Details

Identification and Related Records
【Name】
(2R,5S)-5-(1H-imidazol-5-yl)bicyclo[2.2.1]hept-2-yl 3-phenylprop-2-enoate
【CAS Registry number】
52759-89-4
【Molecular Formula】
C19H20N2O2 (Products with the same molecular formula)
【Molecular Weight】
308.3743
【Inchi】
InChI=1/C19H20N2O2/c22-19(7-6-13-4-2-1-3-5-13)23-18-10-14-8-15(18)9-16(14)17-11-20-12-21-17/h1-7,11-12,14-16,18H,8-10H2,(H,20,21)/t14,15,16-,18+/m0/s1
【Canonical SMILES】
C1C2CC(C1CC2OC(=O)C=CC3=CC=CC=C3)C4=CN=CN4
【Isomers smiles】
C1[C@@H](C2C[C@H](C1C2)OC(=O)C=CC3=CC=CC=C3)C4=CN=CN4
【MOL File】
52759-89-4.mol
Chemical and Physical Properties
【Density】
1.245g/cm3
【Boiling Point】
537.632°C at 760 mmHg
【Refractive Index】
1.621
【Flash Point】
278.95°C
【Computed Properties】
Molecular Weight:308.3743 [g/mol]
Molecular Formula:C19H20N2O2
XLogP3-AA:3.3
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:308.152478
MonoIsotopic Mass:308.152478
Topological Polar Surface Area:55
Heavy Atom Count:23
Formal Charge:0
Complexity:458
Isotope Atom Count:0
Defined Atom Stereocenter Count:2
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:52

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