CAS RN: 936-87-8
cis-3,3-dimethylcyclopropane-1,2-dicarboxylic acid
- Product code: SSC-207904
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
936-87-8 / 3,3-dimethylcyclopropane-1,2-dicarboxylic acid
Basic Information
CAS
936-87-8
Multi CAS
Yes
Molecular Formula
C7H10O4
Molecular Weight
158.150000
Exact Mass
158.057909
InChI
InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKey
MSPJNHHBNOLHOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.03
TPSA
74.6
LogP / Solubility
WLOGP
0.43
MLOGP
0.37
XLogP3
0.3
Consensus LogP
0.37
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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