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CAS 2092545-21-4 3,3-Dimethyltetrahydro-2H-pyran-4-ol molecular structure lightbox
CAS RN: 2092545-21-4

3,3-Dimethyltetrahydro-2H-pyran-4-ol

  • Product code: SSC-099000
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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: 1g
  • 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 2092545-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2092545-21-4 / 3,3-dimethyloxan-4-ol

Standard CAS: 2092545-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2092545-21-4
Multi CAS
No
Molecular Formula
C7H14O2
Molecular Weight
130.180000
Exact Mass
130.099380
SMILES
CC1(COCCC1O)C
InChI
InChI=1S/C7H14O2/c1-7(2)5-9-4-3-6(7)8/h6,8H,3-5H2,1-2H3
InChIKey
CQJFCJPBJHSCFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.22
TPSA
29.46

LogP / Solubility

WLOGP
0.79
MLOGP
0.69
XLogP3
0.8
Consensus LogP
0.76
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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