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39555-40-3

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Basic Information
CAS No.: 39555-40-3
Name: S-BETA-(4-PYRIDYLETHYL)-DL-PENICILLAMINE
Molecular Structure:
Molecular Structure of 39555-40-3 (S-BETA-(4-PYRIDYLETHYL)-DL-PENICILLAMINE)
Formula: C12H18N2O2S
Molecular Weight: 254.3485
Synonyms: DL-Valine,3-[[2-(4-pyridinyl)ethyl]thio]-;S-b-(4-Pyridylethyl)-DL-penicillamine;L-valine, 3-[[2-(4-pyridinyl)ethyl]thio]-;
EINECS: 254-504-2
Density: 1.207 g/cm3
Melting Point: 208-213 °C (dec.)
Boiling Point: 444.3 °C at 760 mmHg
Flash Point: 222.5 °C
Safety: 22-24/25
PSA: 101.51000
LogP: 2.24810
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Specification

The CAS register number of Valine,3-[[2-(4-pyridinyl)ethyl]thio]- is 39555-40-3. It also can be called as L-valine, 3-[[2-(4-pyridinyl)ethyl]thio]- and the systematic name about this chemical is (2R)-2-amino-3-methyl-3-[2-(4-pyridyl)ethylsulfanyl]butanoic acid. The molecular formula about this chemical is C12H18N2O2S and the molecular weight is 254.35. When you are using it, please do not breathe dust and avoid contact with skin and eyes.

Physical properties about Valine,3-[[2-(4-pyridinyl)ethyl]thio]- are: (1)ACD/LogP: 1.75; (2)#H bond acceptors: 4; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 7; (5)Polar Surface Area: 101.51Å2; (6)Index of Refraction: 1.579; (7)Molar Refractivity: 70.07 cm3; (8)Molar Volume: 210.7 cm3; (9)Polarizability: 27.78x10-24cm3; (10)Surface Tension: 53.8 dyne/cm; (11)Flash Point: 222.5 °C; (12)Enthalpy of Vaporization: 73.99 kJ/mol; (13)Boiling Point: 444.3 °C at 760 mmHg; (14)Vapour Pressure: 1.13E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)[C@@H](N)C(C)(C)SCCc1ccncc1
(2)InChI: InChI=1/C12H18N2O2S/c1-12(2,10(13)11(15)16)17-8-5-9-3-6-14-7-4-9/h3-4,6-7,10H,5,8,13H2,1-2H3,(H,15,16)/t10-/m1/s1
(3)InChIKey: FTTQQYAWBJGECY-SNVBAGLBBG
(4)Std. InChI: InChI=1S/C12H18N2O2S/c1-12(2,10(13)11(15)16)17-8-5-9-3-6-14-7-4-9/h3-4,6-7,10H,5,8,13H2,1-2H3,(H,15,16)/t10-/m1/s1
(5)Std. InChIKey: FTTQQYAWBJGECY-SNVBAGLBSA-N