bis(2-hydroxypropane-1,2,3-tricarboxylic acid); tris(piperazine)

• ChemBase ID: 157866
• Molecular Formular: C24H46N6O14
• Molecular Mass: 642.65384
• Monoisotopic Mass: 642.30720018
• SMILES: C1CNCCN1.C1CNCCN1.C1CNCCN1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Canonical SMILES: N1CCNCC1.N1CCNCC1.N1CCNCC1.OC(=O)C(CC(=O)O)(CC(=O)O)O.OC(=O)C(CC(=O)O)(CC(=O)O)O
• InChI: InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2
• InChIKey: JDDHUROHDHPVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxypropane-1,2,3-tricarboxylic acid); tris(piperazine)
• IUPAC Traditional name: bis(citro); tris(piperazine)
• Synonyms: tri-Piperazine dicitrate; Citric acid sesquipiperazine salt hydrate; 哌嗪柠檬酸盐; 柠檬酸 倍半哌嗪盐 水合物

Database IDs

• CAS Number: 144-29-6(anhydrous)
• EC Number: 205-622-8
• MDL Number: MFCD00038961
• Beilstein Number: 3777748
• PubChem SID: 24870338; 162252002
• PubChem CID: 15595021

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 35.6239 cm^3
• Polarizability: 14.4795475 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Linear Formula: (C4H10N2)3 · 2C6H8O7

DETAILS

Sigma Aldrich - 46632

Components
Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Gln-Phe-Lys-Val-Val-Thr.nCH3COOH
Legal Information
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