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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
136805-54-4 / dimethoxy(pyridin-2-yl)borane
Basic Information
CAS
136805-54-4
Multi CAS
No
Molecular Formula
C7H10BNO2
Molecular Weight
150.970000
Exact Mass
151.080459
SMILES
B(C1=CC=CC=N1)(OC)OC
InChI
InChI=1S/C7H10BNO2/c1-10-8(11-2)7-5-3-4-6-9-7/h3-6H,1-2H3
InChIKey
ITSIDKYMJQVPQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
43.64
TPSA
31.35
LogP / Solubility
WLOGP
0.07
MLOGP
0.06
XLogP3
0.07
Consensus LogP
0.07
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.06
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)
-3.59
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
1.5
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