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CAS 2612-28-4 2-N-PROPYLPROPANE-1,3-DIOL molecular structure lightbox
CAS RN: 2612-28-4

2-N-PROPYLPROPANE-1,3-DIOL

  • Product code: SSC-123027
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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: ≥95%
  • 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 2612-28-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2612-28-4 / 2-propylpropane-1,3-diol

Standard CAS: 2612-28-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2612-28-4
Multi CAS
No
Molecular Formula
C6H14O2
Molecular Weight
118.170000
Exact Mass
118.099380
SMILES
CCCC(CO)CO
InChI
InChI=1S/C6H14O2/c1-2-3-6(4-7)5-8/h6-8H,2-5H2,1H3
InChIKey
FZHZPYGRGQZBCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.57
TPSA
40.46

LogP / Solubility

WLOGP
0.39
MLOGP
0.33
XLogP3
0.6
Consensus LogP
0.44
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-3.17

Drug-likeness / Medicinal Chemistry

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

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