L-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]- supplier

Name
BOC-CYS(NPYS)-OH
EINECS
CAS No. 76880-29-0
Density 1.44 g/cm³
Solubility
Melting Point 160 °C
Formula C₁₃H₁₇N₃O₆S₂
Boiling Point 553.9 °C at 760 mmHg
Molecular Weight 375.426
Flash Point 288.8 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms N-(tert-Butyloxycarbonyl)-S-(3-nitro-2-pyridinesulfenyl)-cysteine;Boc-Cys(NPys)-OH;
PSA 184.94000
LogP 3.62210

L-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]- Specification

The L-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-, with the CAS registry number 76880-29-0, is also known as Boc-Cys(Npys)-OH. This chemical's molecular formula is C₁₃H₁₇N₃O₆S₂ and molecular weight is 375.42. What's more, its systematic name is called N-(tert-Butoxycarbonyl)-3-[(3-nitropyridin-2-yl)disulfanyl]-L-alanine.

Physical properties about L-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 2.92; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.23; (8)ACD/KOC (pH 7.4): 1.04; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 165.15 Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 90.8 cm³; (15)Molar Volume: 259.8 cm³; (16)Surface Tension: 70 dyne/cm; (17)Density: 1.44 g/cm³; (18)Flash Point: 288.8 °C; (19)Enthalpy of Vaporization: 87.84 kJ/mol; (20)Boiling Point: 553.9 °C at 760 mmHg; (21)Vapour Pressure: 4.2E-13 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. The gas of this chemical can not be breathed. In addition, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cccnc1SSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2) InChI: InChI=1/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)/t8-/m0/s1
(3) InChIKey: OVTLOLNDKQUMRH-QMMMGPOBBS

Product Name

BOC-CYS(NPYS)-OH

L-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]- Specification

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