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36889-13-1

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Basic Information
CAS No.: 36889-13-1
Name: L-NIO DIHYDROCHLORIDE
Molecular Structure:
Molecular Structure of 36889-13-1 (L-NIO DIHYDROCHLORIDE)
Formula: C7H15N3O2
Molecular Weight: 173.2129
Synonyms: (S)-5-Acetimidoylamino-2-amino-pentanoic acid;
Density: 1.26 g/cm3
Melting Point: 225-226oC
Boiling Point: 358.9 °C at 760 mmHg
Flash Point: 170.9 °C
Appearance: white powder.
Safety: 24/25
PSA: 99.20000
LogP: 0.95620
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Specification

The L-Ornithine,N5-(1-iminoethyl)-, with the CAS registry number of 36889-13-1, is also known as (S)-5-Acetimidoylamino-2-amino-pentanoic acid. Its molecular formula is C7H15N3O2 and molecular weight is 173.212900. What's more, its IUPAC name is (2S)-2-Amino-5-(1-aminoethylideneamino)pentanoic acid. This chemical's classification code is Enzyme Inhibitors.

Physical properties about the L-Ornithine,N5-(1-iminoethyl)- are: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.27; (4)ACD/LogD (pH 7.4): -4.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 45.14 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 43.2 cm3; (15)Molar Volume: 137.1 cm3; (16)Surface Tension: 48.7 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 170.9 °C; (19)Enthalpy of Vaporization: 66.4 kJ/mol; (20)Boiling Point: 358.9 °C at 760 mmHg; (21)Vapour Pressure: 4E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](N)CCC/N=C(/N)C
(2) InChI: InChI=1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
(3) InChIKey: UYZFAUAYFLEHRC-LURJTMIEBA