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72087-39-9

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Basic Information
CAS No.: 72087-39-9
Name: L-Ornithine (3-methyl-2-oxopentanoate)
Article Data: 2
Molecular Structure:
Molecular Structure of 72087-39-9 (L-Ornithine (3-methyl-2-oxopentanoate))
Formula: C11H22N2O5
Molecular Weight: 262.306
Synonyms: (2S)-2,5-diaminopentanoic acid; 3-methyl-2-oxo-pentanoic acid;3-Methyl-2-oxopentanoic acid - L-ornithine (1:1);L-ornithine, compd. with 3-methyl-2-oxopentanoic acid (1:1);
EINECS: 276-325-9
Boiling Point: 458.7 °C at 760 mmHg
Flash Point: 231.2 °C
PSA: 143.71000
LogP: 1.22400
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Specification

The L-Ornithine (3-methyl-2-oxopentanoate), with the CAS registry number 72087-39-9 and EINECS registry number 276-325-9, has the systematic name of (2S)-2,5-diaminopentanoic acid; 3-methyl-2-oxo-pentanoic acid. And the molecular formula of the chemical is C11H22N2O5.

The characteristics of L-Ornithine (3-methyl-2-oxopentanoate) are as followings: (1)# of Rule of 5 Violations: 1; (2)#H bond acceptors: 7; (3)#H bond donors: 6; (4)#Freely Rotating Bonds: 9; (5)Polar Surface Area: 143.71 Å2; (6)Flash Point: 231.2 °C; (7)Enthalpy of Vaporization: 78.79 kJ/mol; (8)Boiling Point: 458.7 °C at 760 mmHg; (9)Vapour Pressure: 1.1E-09 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: NCCC[C@H](N)C(O)=O.CC(CC)C(=O)C(O)=O
(2)InChI: InChI=1/C6H10O3.C5H12N2O2/c1-3-4(2)5(7)6(8)9;6-3-1-2-4(7)5(8)9/h4H,3H2,1-2H3,(H,8,9);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1
(3)InChIKey: CGVXSZLKWKYOMR-VWMHFEHEBH