CAS RN: 1121972-00-6
1121972-00-6
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.20250418 | 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1121972-00-6
- Purity/Analytical Methods: >99.0%
1121972-00-6 / 2-(1,3,2-dioxaborinan-2-yl)phenol
2-(1,3,2-Dioxaborinan-2-yl)phenol | MFCD34167285 | starbld0045992
Basic Information
CAS
1121972-00-6
Multi CAS
Yes
Molecular Formula
C9H11BO3
Molecular Weight
177.990000
Exact Mass
178.080124
SMILES
B1(OCCCO1)C2=CC=CC=C2O
InChI
InChI=1S/C9H11BO3/c11-9-5-2-1-4-8(9)10-12-6-3-7-13-10/h1-2,4-5,11H,3,6-7H2
InChIKey
LIFKIQREHTZHQW-UHFFFAOYSA-N
Synonyms
2-(1,3,2-Dioxaborinan-2-yl)phenol
MFCD34167285
starbld0045992
SCHEMBL17236446
BS-47957
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.02
TPSA
38.69
LogP / Solubility
WLOGP
0.52
MLOGP
0.46
XLogP3
0.52
Consensus LogP
0.5
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-3.43
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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