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, 5g
- 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.
874459-85-5 / [2-(methylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
874459-85-5
Multi CAS
No
Molecular Formula
BC8H10NO3
Molecular Weight
178.980000
Exact Mass
179.075373
InChI
InChI=1S/C8H10BNO3/c1-10-8(11)6-4-2-3-5-7(6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey
AXWDCOSDMJAMOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.66
TPSA
69.56
LogP / Solubility
WLOGP
-1.27
MLOGP
-1.12
XLogP3
-1.27
Consensus LogP
-1.22
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
-0.11
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.01
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72
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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