L-Ornithine,N5-[imino(nitroamino)methyl]-, methyl ester, hydrochloride (1:1) (51298-62-5)

The L-Ornithine,N5-[imino(nitroamino)methyl]-, methyl ester, hydrochloride (1:1), with the CAS registry number 51298-62-5, is also known as Nitroargininemethyl ester hydrochloride. It belongs to the product categories of Amino Acids Derivatives; Amino Acids; Arginine [Arg, R]; Amino Acids and Derivatives; Amino Acid Methyl Esters; Amino Acids (C-Protected); Biochemistry; Amino Hydrochloride; Nitric Oxide and Signalling. Its EINECS registry number is 257-116-1. This chemical's molecular formula is C₇H₁₆ClN₅O₄ and molecular weight is 269.69. What's more, its IUPAC name is Methyl (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoate hydrochloride and systematic name is called Methyl (E)-N5-[amino(nitroamino)methylidene]-L-ornithinate hydrochloride (1:1). In addition, it is crystalline.

Physical properties about L-Ornithine,N5-[imino(nitroamino)methyl]-, methyl ester, hydrochloride (1:1) are: (1) ACD/LogP: -0.59; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): -2.27; (4) ACD/LogD (pH 7.4): -0.85; (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): 6.25; (9) #H bond acceptors: 9; (10) #H bond donors: 5; (11) #Freely Rotating Bonds: 7; (12) Polar Surface Area: 94.2 Å²; (13) Flash Point: 185.8 °C; (14) Enthalpy of Vaporization: 63.21 kJ/mol; (15) Boiling Point: 383.5 °C at 760 mmHg; (16) Vapour Pressure: 4.37E-06 mmHg at 25 °C; (17) Melting Point: 157-161 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. Besides, it should not breathe dust and it is farmful if swallowed. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(OC)[C@@H](N)CCC/N=C(/N[N+]([O-])=O)N
(2) InChI: InChI=1/C7H15N5O4.ClH/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15;/h5H,2-4,8H2,1H3,(H3,9,10,11);1H/t5-;/m0./s1
(3) InChIKey: QBNXAGZYLSRPJK-JEDNCBNOBZ