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| CAS No.: | 156719-41-4 |
|---|---|
| Name: | S-METHYL-L-THIOCITRULLINE |
| Molecular Structure: | |
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| Formula: | C7H15N3O2S |
| Molecular Weight: | 205.2779 |
| Synonyms: | S-MTC;S-Methyl-L-thiocitrulline;S-Methylthiocitrulline; |
| Density: | 1.35 g/cm3 |
| Melting Point: | 60oC |
| Boiling Point: | 405 °C at 760 mmHg |
| Flash Point: | 198.7 °C |
| Solubility: | Soluble in water (25 mg/ml) |
| Appearance: | Off-white powder./ White solid |
| PSA: | 161.80000 |
| LogP: | 1.34770 |
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Specification
The L-Ornithine,N5-[imino(methylthio)methyl]- is an organic compound with the formula C7H15N3O2S. The IUPAC name of this chemical is (2S)-2-Amino-5-[[amino(methylsulfanyl)methylidene]amino]pentanoic acid. With the CAS registry number 156719-41-4, it is also named as L-S-Methylthiocitrulline. Besides, it should be stored at 0 °C.
Physical properties about L-Ornithine,N5-[imino(methylthio)methyl]- are: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.24; (4)ACD/LogD (pH 7.4): -3.15; (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: 7; (12)Polar Surface Area: 70.44 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 51.01 cm3; (15)Molar Volume: 151.7 cm3; (16)Polarizability: 20.22×10-24 cm3; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 198.7 °C; (20)Enthalpy of Vaporization: 72.04 kJ/mol; (21)Boiling Point: 405 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
(2)InChIKey: NGVMVBQRKZPFLB-YFKPBYRVBL
(3)Std. InChI: InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
(4)Std. InChIKey: NGVMVBQRKZPFLB-YFKPBYRVSA-N