CAS RN: 1015082-78-6
POTASSIUM 4-(HYDROXYMETHYL)PHENYLTRIFLUOROBORATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1015082-78-6
- Purity/Analytical Methods: >99.0%
1015082-78-6 / potassium trifluoro-[4-(hydroxymethyl)phenyl]boranuide
Potassium (4-hydroxymethyl phenyl)ltrifluoroborate | Borate(1-), trifluoro[4-(hydroxymethyl)phenyl]-, potassium (1:1), (T-4)- | Borate(1-), trifluoro(4-(hydroxymethyl)phenyl)-, potassium (1:1), (T-4)-
Basic Information
CAS
1015082-78-6
Multi CAS
No
Molecular Formula
C7H7BF3KO
Molecular Weight
214.040000
Exact Mass
214.017911
SMILES
[B-](C1=CC=C(C=C1)CO)(F)(F)F.[K+]
InChI
InChI=1S/C7H7BF3O.K/c9-8(10,11)7-3-1-6(5-12)2-4-7;/h1-4,12H,5H2;/q-1;+1
InChIKey
HQOSFYRRFPFWTG-UHFFFAOYSA-N
Synonyms
Potassium (4-hydroxymethyl phenyl)ltrifluoroborate
Borate(1-), trifluoro[4-(hydroxymethyl)phenyl]-, potassium (1:1), (T-4)-
Borate(1-), trifluoro(4-(hydroxymethyl)phenyl)-, potassium (1:1), (T-4)-
RefChem:867439
693-767-1
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.08
TPSA
20.23
LogP / Solubility
WLOGP
-1.76
MLOGP
-1.55
XLogP3
-1.76
Consensus LogP
-1.69
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.04
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.17
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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