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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
111-89-7 / 1,5-dimethoxypentane
1,5-DIMETHOXYPENTANE | Pentane, 1,5-dimethoxy- | CH3O(CH2)5OCH3
Basic Information
CAS
111-89-7
Multi CAS
Yes
Molecular Formula
C7H16O2
Molecular Weight
132.200000
Exact Mass
132.115030
SMILES
COCCCCCOC
InChI
InChI=1S/C7H16O2/c1-8-6-4-3-5-7-9-2/h3-7H2,1-2H3
InChIKey
NFCBHIFOKVDBCJ-UHFFFAOYSA-N
Synonyms
1,5-DIMETHOXYPENTANE
Pentane, 1,5-dimethoxy-
CH3O(CH2)5OCH3
DTXSID20149440
NSC 97204
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
37.6
TPSA
18.46
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
1
Consensus LogP
1.24
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
