2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol

• ChemBase ID: 2401
• Molecular Formular: C11H26N2O6
• Molecular Mass: 282.33394
• Monoisotopic Mass: 282.17908656
• SMILES: OCC(CO)(CO)NCCCNC(CO)(CO)CO
• Canonical SMILES: OCC(NCCCNC(CO)(CO)CO)(CO)CO
• InChI: InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
• InChIKey: HHKZCCWKTZRCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: bis-tris propane
• Synonyms: 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol; 1,3-Bis[tris(hydroxymethyl)methylamino]propane; 1,3-bis[tris(Hydroxymethyl)methyl-amino]-propane; BIS-TRIS PROPANE; 2,2'-(Propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]

Database IDs

• CAS Number: 64431-96-5
• EC Number: 264-899-3
• MDL Number: MFCD00004689
• Beilstein Number: 1786109
• PubChem SID: 46504824; 160965852
• PubChem CID: 125132
• CHEBI ID: 40947
• CHEMBL: 63859
• Chemspider ID: 111383
• DrugBank ID: DB02676
• Gmelin ID: 1734507
• MeSH Name: 1,3-bis(tris(hydroxymethyl)methylamino)propane
• Wikipedia Title: Bis-tris_propane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856095
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -9.401936
• LogD (pH = 7.4): -6.7129636
• Log P: -4.6708627
• Molar Refractivity: 69.1566 cm^3
• Polarizability: 27.889399 Å^3
• Polar Surface Area: 145.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.14
• LOG S: -1.3
• Solubility (Water): 1.42e+01 g/l

PROPERTIES

Physical Property

• Apperance: White crystals
• Melting Point: 164 - °C; 166-170°C
• Partition Coefficient: -2.794

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

MP Biomedicals - 02152447

pKa1=6.8, pKa2=9.0 at 25°C.
Useful pH range 6.3-9.5.

DrugBank - DB02676

Drug information: experimental