5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid distrontium

• ChemBase ID: 70515
• Molecular Formular: C12H10N2O8SSr2
• Molecular Mass: 517.5214
• Monoisotopic Mass: 517.82701029
• SMILES: c1(c(c(c(s1)N(CC(=O)O)CC(=O)O)C#N)CC(=O)O)C(=O)O.[Sr].[Sr]
• Canonical SMILES: N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O.[Sr].[Sr]
• InChI: InChI=1S/C12H10N2O8S.2Sr/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)
• InChIKey: WJKLKWHUBHCSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid distrontium
• IUPAC Traditional name: ranelic acid distrontium
• Synonyms: Strontium 2,2'-((5-carboxylato-4-(carboxylatomethyl)-3-cyanothiophen-2-yl)azanediyl)diacetate

Database IDs

• CAS Number: 135459-87-9
• PubChem SID: 162036230
• PubChem CID: 9806615

CALCULATED PROPERTIES

• Acid pKa: 2.8210318
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -7.069229
• LogD (pH = 7.4): -12.690591
• Log P: 0.26756102
• Molar Refractivity: 72.991 cm^3
• Polarizability: 27.494787 Å^3
• Polar Surface Area: 176.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%