3-Thiopheneacetic acid,5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano- supplier

Name
StrontiumRanelate
EINECS
CAS No. 135459-90-4
Density 1.81 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₀N₂O₈S
Boiling Point 778.8 °C at 760 mmHg
Molecular Weight 342.286
Flash Point 424.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Strontium Ranelate;
PSA 204.47000
LogP -0.07932

3-Thiopheneacetic acid,5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano- Specification

The 3-Thiopheneacetic acid,5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano-, with the CAS registry number of 135459-90-4, is also known as Strontium Ranelate. This chemical's molecular formula is C₁₂H₁₀N₂O₈S and molecular weight is 342.283. What's more, its IUPAC name is 5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid.

Physical properties about the 3-Thiopheneacetic acid,5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano- are: (1)ACD/LogP: -1.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.4; (4)ACD/LogD (pH 7.4): -7.74; (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: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 160.47 Å²; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 72.34 cm³; (15)Molar Volume: 188.1 cm³; (16)Surface Tension: 124.1 dyne/cm; (17)Density: 1.81 g/cm³; (18)Flash Point: 424.8 °C; (19)Enthalpy of Vaporization: 118.88 kJ/mol; (20)Boiling Point: 778.8 °C at 760 mmHg; (21)Vapour Pressure: 1.57E-25 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CN(c1sc(c(c1C#N)CC(=O)O)C(=O)O)CC(=O)O
(2) InChI: InChI=1/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
(3) InChIKey: DJSXNILVACEBLP-UHFFFAOYAQ

Product Name

StrontiumRanelate

3-Thiopheneacetic acid,5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano- Specification

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