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CAS 31952-16-6 2,2-Dibenzyl-1,3-propanediol molecular structure lightbox
CAS RN: 31952-16-6

2,2-Dibenzyl-1,3-propanediol

  • Product code: SSC-137411
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 31952-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

31952-16-6 / 2,2-dibenzylpropane-1,3-diol

Standard CAS: 31952-16-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31952-16-6
Multi CAS
Yes
Molecular Formula
C17H20O2
Molecular Weight
256.340000
Exact Mass
256.146330
InChI
InChI=1S/C17H20O2/c18-13-17(14-19,11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,18-19H,11-14H2
InChIKey
AZLRECYOMFCGTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.9
TPSA
40.46

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.9
Consensus LogP
2.5
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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