![CAS 947162-87-0 6-(hydroxymethyl)benzo[c][1,2]oxaborol-1(3H)-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/947162-87-0.gif)
CAS RN: 947162-87-0
6-(hydroxymethyl)benzo[c][1,2]oxaborol-1(3H)-ol
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS947162-87-0
- Purity/Analytical Methods: >99.0%
947162-87-0 / (1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
Basic Information
CAS
947162-87-0
Multi CAS
No
Molecular Formula
BC8H9O3
Molecular Weight
163.970000
Exact Mass
164.064474
InChI
InChI=1S/C8H9BO3/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3,10-11H,4-5H2
InChIKey
SESOJWCZJGQDCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.76
TPSA
49.69
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.54
XLogP3
-0.6
Consensus LogP
-0.58
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.15
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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