CAS 64431-96-5|2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol|2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-P...

General Information

Structure

Molecular Formula

C₁₁H₂₆N₂O₆

Molecular Mass

282.33394

Exact Mass

282.17908656

Charge

0

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

Canonic Smiles

OCC(NCCCNC(CO)(CO)CO)(CO)CO

Isomeric Smiles

OCC(CO)(CO)NCCCNC(CO)(CO)CO

Calculated Properties

JChem

LogD (pH = 7.4)

-6.35

LogD (pH = 5.5)

-9.04

Log P

-4.67

Rotatable Bonds

12

H Donor

8

H Acceptors

8

Lipinski's Rule of Five

false

Acid pKa

8.98

Polar Surface Area

145.44

Polarizability

30.10

Molar Refractivity

69.16

LOG S

1.84

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol1,3-Bis[tris(hydroxymethyl)methylamino]propaneBIS-TRIS PROPANE1,3-bis[tris(Hydroxymethyl)methyl-amino]-propane2,2'-(Propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]1,3-bis(tris(hydroxymethyl)methylamino)propanebis-tris propane2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL

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

Names and Identifiers

Registration numbers

CAS Number

64431-96-5

MDL Number

MFCD00004689

PubChem CID

125132