CAS RN: 25265-71-8

Dipropylene Glycol (mixture of isomers)

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  • Product code: ICTD0933
  • Purity/Analytical Methods: >95.0%(GC)
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25265-71-8 / 1-(2-hydroxypropoxy)propan-2-ol

Standard CAS: 25265-71-8 Multi CAS: No

Basic Information

CAS
25265-71-8
Multi CAS
No
Molecular Formula
C6H14O3
Molecular Weight
134.170000
Exact Mass
134.094294
SMILES
CC(COCC(C)O)O
InChI
InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3
InChIKey
AZUXKVXMJOIAOF-UHFFFAOYSA-N

Physical Properties

Melting Point
less than -40 °C
Boiling Point
232.8 °C
Density
1.0252 at 20 °C/20 °C Coefficient of expansion: 0.00073/K at 20 °C; bulk density:8.5 lb/gal at 20 °C
Physical Description
Liquid Colorless liquid; [Hawley] Viscous hygroscopic liquid
Appearance
Colorless, slightly viscous liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
34.18
TPSA
49.69

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.22
XLogP3
-0.4
Consensus LogP
-0.29
Log S (ESOL)
-0.26
Class (ESOL)
Very soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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