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CAS 1190423-36-9 2-(N,N-BisBOC-Amino)pyrimidine-5-boronic acid, pinacol ester molecular structure lightbox
CAS RN: 1190423-36-9

2-(N,N-BisBOC-Amino)pyrimidine-5-boronic acid, pinacol ester

  • Product code: SSC-019502
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1190423-36-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1190423-36-9 / tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate

tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate | tert-butyl N-((tert-butoxy)carbonyl)-N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)carbamate | RefChem:895177

Standard CAS: 1190423-36-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1190423-36-9
Multi CAS
Yes
Molecular Formula
C20H32BN3O6
Molecular Weight
421.300000
Exact Mass
421.238416
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H32BN3O6/c1-17(2,3)27-15(25)24(16(26)28-18(4,5)6)14-22-11-13(12-23-14)21-29-19(7,8)20(9,10)30-21/h11-12H,1-10H3
InChIKey
SJJXYKAZGIJVQP-UHFFFAOYSA-N
Synonyms
tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate tert-butyl N-((tert-butoxy)carbonyl)-N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)carbamate RefChem:895177 830-721-3 2-(N,N-BISBOC-AMINO)PYRIMIDINE-5-BORONIC ACID, PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
112.7
TPSA
100.08

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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