Cyclopentanecarboxy...

Cyclopentanecarboxylicacid, 1-amino-, phenylmethyl ester(CAS No. 5471-59-0)

Cyclopentanecarboxylicacid, 1-amino-, phenylmethyl ester(CAS No. 5471-59-0)

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Cyclopentanecarboxylicacid, 1-amino-, phenylmethyl ester 5471-59-0 98%

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  • Appearance:Solid
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Details:

【Name】
Cyclopentanecarboxylicacid, 1-amino-, phenylmethyl ester
【CAS Registry number】
5471-59-0
【Synonyms】
Cyclopentanecarboxylicacid, 1-amino-, benzyl ester (6CI)
Benzyl 1-aminocyclopentanecarboxylate
NSC 26986
【Molecular Formula】
C13H17 N O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C13H17NO2/c14-13(8-4-5-9-13)12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,14H2
【Canonical SMILES】
C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)N=CC4=CC=C(O4)C5=CC=C(C=C5)Cl
【MOL File】
5471-59-0.mol
Chemical and Physical Properties
【Density】
1.135g/cm3
【Boiling Point】
320.4°Cat760mmHg
【Refractive Index】
1.554
【Flash Point】
172°C
【Computed Properties】
Molecular Weight:398.8411 [g/mol]
Molecular Formula:C24H15ClN2O2
XLogP3-AA:6.4
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:398.082205
MonoIsotopic Mass:398.082205
Topological Polar Surface Area:51.5
Heavy Atom Count:29
Formal Charge:0
Complexity:559
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:2
Feature 3D Ring Count:5
Effective Rotor Count:4
Conformer Sampling RMSD:0.8
CID Conformer Count:12

 

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