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, 1g
- 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.
6142-57-0 / 2-methylcyclopropane-1-carboxylic acid
Basic Information
CAS
6142-57-0
Multi CAS
Yes
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
InChI
InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4+/m0/s1
InChIKey
AYEGPMGNMOIHDL-IUYQGCFVSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
24.91
TPSA
37.3
LogP / Solubility
WLOGP
0.73
MLOGP
0.63
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.03
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)
-2.81
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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