CAS RN: 205672-21-5
4-BENZYLOXY-2-DIMETHYLAMINO-PYRIMIDINE-5-BORONIC ACID
- Product code: SSC-096878
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
205672-21-5 / [2-(dimethylamino)-4-phenylmethoxypyrimidin-5-yl]boronic acid
Basic Information
CAS
205672-21-5
Multi CAS
No
Molecular Formula
C13H16BN3O3
Molecular Weight
273.100000
Exact Mass
273.128472
SMILES
B(C1=CN=C(N=C1OCC2=CC=CC=C2)N(C)C)(O)O
InChI
InChI=1S/C13H16BN3O3/c1-17(2)13-15-8-11(14(18)19)12(16-13)20-9-10-6-4-3-5-7-10/h3-8,18-19H,9H2,1-2H3
InChIKey
WYIPFXDOPGYMLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
76.96
TPSA
78.71
LogP / Solubility
WLOGP
-0.2
MLOGP
-0.17
XLogP3
-0.2
Consensus LogP
-0.19
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-4.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
(5-BroMo-2-chloro-pyriMidin-4-yl)-Methyl-aMine
- CAS RN: 205672-24-8
- Product Code: SSC-096879
-
-
-
carbamic acid, [(1r,4s)-4-hydroxy-2-cyclopenten-1-yl]-, phenylmethyl ester, rel- (9ci)
- CAS RN: 205675-68-9
- Product Code: SSC-096881
-
-
(9H-fluoren-9-yl)methyl 4-aminophenylcarbamate
- CAS RN: 205688-13-7
- Product Code: SSC-096883
![CAS 205675-68-9 carbamic acid, [(1r,4s)-4-hydroxy-2-cyclopenten-1-yl]-, phenylmethyl ester, rel- (9ci) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/205675-68-9.gif)
