Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
101-00-8 / 3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
Triisopropanolamine borate | RefChem:899676 | 811-143-0
Basic Information
CAS
101-00-8
Multi CAS
Yes
Molecular Formula
C9H18BNO3
Molecular Weight
199.060000
Exact Mass
199.137974
SMILES
B12OC(CN(CC(O1)C)CC(O2)C)C
InChI
InChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3
InChIKey
IWKGJTDSJPLUCE-UHFFFAOYSA-N
Synonyms
Triisopropanolamine borate
RefChem:899676
811-143-0
Triisopropanolamine cyclic borate
3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
H-bond acceptors
4
Molar refractivity
53.84
TPSA
30.93
LogP / Solubility
WLOGP
0.52
MLOGP
0.45
XLogP3
0.52
Consensus LogP
0.5
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-3.57
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
5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
