CAS RN: 142172-51-8
2-(4-BROMOBUTYL)-1 3 2-BENZODIOXABOROLE&
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS142172-51-8
- Purity/Analytical Methods: >99.0%
142172-51-8 / 2-(4-bromobutyl)-1,3,2-benzodioxaborole
Basic Information
CAS
142172-51-8
Multi CAS
No
Molecular Formula
C10H12BBrO2
Molecular Weight
254.920000
Exact Mass
254.011370
SMILES
B1(OC2=CC=CC=C2O1)CCCCBr
InChI
InChI=1S/C10H12BBrO2/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2
InChIKey
OCRCQJNMXARNMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
61.29
TPSA
18.46
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly 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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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