CAS RN: 12113-07-4
Triphenylborane – Sodium Hydroxide Adduct (7-10% in Water)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTT1085
12113-07-4 / sodium;triphenylborane;hydroxide
Sodium;triphenylborane;hydroxide | MFCD00003008 | C18H15BNaO
Basic Information
CAS
12113-07-4
Multi CAS
Yes
Molecular Formula
C18H16BNaO
Molecular Weight
282.100000
Exact Mass
282.119190
SMILES
B(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[OH-].[Na+]
InChI
InChI=1S/C18H15B.Na.H2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h1-15H;;1H2/q;+1;/p-1
InChIKey
NBZUMVYYQTYYAN-UHFFFAOYSA-M
Synonyms
Sodium;triphenylborane;hydroxide
MFCD00003008
C18H15BNaO
C18H16BNaO
SCHEMBL1129739
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
85.92
TPSA
30
LogP / Solubility
WLOGP
-0.97
MLOGP
-0.84
XLogP3
-0.97
Consensus LogP
-0.93
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
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)
-5.13
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
2.5
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
