CAS RN: 214907-33-2
RARECHEM AH PB 0237
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251018 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS214907-33-2
- Purity/Analytical Methods: >99.0%
214907-33-2 / 4-methylpent-1-enylboronic acid
Basic Information
CAS
214907-33-2
Multi CAS
No
Molecular Formula
C6H13BO2
Molecular Weight
127.980000
Exact Mass
128.100860
SMILES
B(C=CCC(C)C)(O)O
InChI
InChI=1S/C6H13BO2/c1-6(2)4-3-5-7(8)9/h3,5-6,8-9H,4H2,1-2H3/b5-3+
InChIKey
OLTGERMANPOCTC-HWKANZROSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.79
TPSA
40.46
LogP / Solubility
WLOGP
0.6
MLOGP
0.52
XLogP3
0.6
Consensus LogP
0.57
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-3.07
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
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