CAS RN: 13703-88-3
B-TRIBROMOBORAZINE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS13703-88-3
- Purity/Analytical Methods: >99.0%
13703-88-3 / 2,4,6-tribromo-1,3,5,2,4,6-triazatriborinane
Basic Information
CAS
13703-88-3
Multi CAS
No
Molecular Formula
B3Br3H3N3
Molecular Weight
317.200000
Exact Mass
316.813580
SMILES
B1(NB(NB(N1)Br)Br)Br
InChI
InChI=1S/B3Br3H3N3/c4-1-7-2(5)9-3(6)8-1/h7-9H
InChIKey
PCLMMJIWMGUYKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
53.45
TPSA
36.09
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.07
XLogP3
-0.09
Consensus LogP
-0.08
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.65
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)
-4.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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