N~5~-(5-propylpyrim...

N~5~-(5-propylpyrimidin-2-yl)ornithine(CAS No. 55713-33-2)

N~5~-(5-propylpyrimidin-2-yl)ornithine(CAS No. 55713-33-2)

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Keywords

2-amino-5-[(5-propylpyrimidin-2-yl)amino]pentanoic acid 55713-33-2 98%

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  • Appearance:Solid
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Details:

【Name】
N~5~-(5-propylpyrimidin-2-yl)ornithine
【Iupac name】
2-amino-5-[(5-propylpyrimidin-2-yl)amino]pentanoic acid
【CAS Registry number】
55713-33-2
【Synonyms】
NSC222813
AC1L7LT6
NSC-222813
2-amino-5-[(5-propylpyrimidin-2-yl)amino]pentanoic acid
55713-33-2
【Molecular Formula】
C12H20N4O2 (Products with the same molecular formula)
【Molecular Weight】
252.3128
【Inchi】
InChI=1/C12H20N4O2/c1-2-4-9-7-15-12(16-8-9)14-6-3-5-10(13)11(17)18/h7-8,10H,2-6,13H2,1H3,(H,17,18)(H,14,15,16)
【Canonical SMILES】
CCCC1=CN=C(N=C1)NCCCC(C(=O)O)N
Chemical and Physical Properties
【Density】
1.205g/cm3
【Boiling Point】
472.5°C at 760 mmHg
【Refractive Index】
1.581
【Flash Point】
239.6°C
【Computed Properties】
Molecular Weight:252.3128 [g/mol]
Molecular Formula:C12H20N4O2
XLogP3-AA:-1
H-Bond Donor:3
H-Bond Acceptor:3
Rotatable Bond Count:8
Tautomer Count:2
Exact Mass:252.158626
MonoIsotopic Mass:252.158626
Topological Polar Surface Area:101
Heavy Atom Count:18
Formal Charge:0
Complexity:242
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:192

 

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