CAS RN: 1032758-88-5
2-(TERT-BUTOXYCARBONYLAMINO)PYRIMIDINE-5-BORONIC ACID, PINACOL ESTER
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250203 | 100mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1032758-88-5
- Purity/Analytical Methods: >99.0%
1032758-88-5 / tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
2-(TERT-BUTOXYCARBONYLAMINO)PYRIMIDINE-5-BORONIC ACID, PINACOL ESTER | RefChem:462319 | 801-594-1
Basic Information
CAS
1032758-88-5
Multi CAS
Yes
Molecular Formula
C15H24BN3O4
Molecular Weight
321.180000
Exact Mass
321.185986
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H24BN3O4/c1-13(2,3)21-12(20)19-11-17-8-10(9-18-11)16-22-14(4,5)15(6,7)23-16/h8-9H,1-7H3,(H,17,18,19,20)
InChIKey
XICHESWFGOSKMN-UHFFFAOYSA-N
Synonyms
2-(TERT-BUTOXYCARBONYLAMINO)PYRIMIDINE-5-BORONIC ACID, PINACOL ESTER
RefChem:462319
801-594-1
tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)carbamate
MFCD09027069
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
87.6
TPSA
82.57
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
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
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): 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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