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CAS 132310-86-2 2-(TRANS-4′-N-PROPYL-CYCLOHEXYL)PROPANE-1,3-DIOL molecular structure lightbox
CAS RN: 132310-86-2

2-(TRANS-4′-N-PROPYL-CYCLOHEXYL)PROPANE-1,3-DIOL

  • Product code: SSC-039259
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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 132310-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

132310-86-2 / 2-(4-propylcyclohexyl)propane-1,3-diol

Standard CAS: 132310-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132310-86-2
Multi CAS
No
Molecular Formula
C12H24O2
Molecular Weight
200.320000
Exact Mass
200.177630
SMILES
CCCC1CCC(CC1)C(CO)CO
InChI
InChI=1S/C12H24O2/c1-2-3-10-4-6-11(7-5-10)12(8-13)9-14/h10-14H,2-9H2,1H3
InChIKey
YKAQAUWVYATRHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.02
TPSA
40.46

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
3.2
Consensus LogP
2.44
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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