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CAS 1052686-67-5 2-MethylpyriMidine-5-boronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 1052686-67-5

2-MethylpyriMidine-5-boronic Acid Pinacol Ester

  • Product code: SSC-007007
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • 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 1052686-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1052686-67-5 / 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

2-METHYL-5-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE | RefChem:475691 | 889-643-3

Standard CAS: 1052686-67-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052686-67-5
Multi CAS
Yes
Molecular Formula
C11H17BN2O2
Molecular Weight
220.080000
Exact Mass
220.138308
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)C
InChI
InChI=1S/C11H17BN2O2/c1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12/h6-7H,1-5H3
InChIKey
COBZMDPXIDGRHY-UHFFFAOYSA-N
Synonyms
2-METHYL-5-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE RefChem:475691 889-643-3 2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine 2-METHYLPYRIMIDINE-5-BORONIC ACID PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
62.49
TPSA
44.24

LogP / Solubility

WLOGP
1.08
MLOGP
0.96
XLogP3
1.08
Consensus LogP
1.04
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-3.29

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
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 (50%): 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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