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: 100g
- 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 |
|---|---|---|---|---|
| 100g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
497-06-3 / but-3-ene-1,2-diol
Basic Information
CAS
497-06-3
Multi CAS
Yes
Molecular Formula
C4H8O2
Molecular Weight
88.110000
Exact Mass
88.052429
InChI
InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
InChIKey
ITMIAZBRRZANGB-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear colorless liquid with a mild odor of alcohol
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
23.29
TPSA
40.46
LogP / Solubility
WLOGP
-0.47
MLOGP
-0.43
XLogP3
-0.5
Consensus LogP
-0.47
Log S (ESOL)
0.04
Class (ESOL)
Highly soluble
Log S (Ali)
0.06
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.08
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.59
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
2
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3,3 DIMETHYL CIS 1,2 CYCLOPROPANE DICARBOXYLIC ACID
- CAS RN: 497-42-7
- Product Code: starshine_CAS497-42-7
- Purity/Analytical method: >99.0%
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