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CAS 1164100-81-5 (2-CyanopyriMidin-5yl)boronic acid molecular structure lightbox
CAS RN: 1164100-81-5

(2-CyanopyriMidin-5yl)boronic acid

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260525 100mg In stock Shanghai, Shandong Inquiry
Batchno.20250115 250mg In stock Shanghai Inquiry
  • Product code: SSC-016455
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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: ≥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 1164100-81-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

1164100-81-5 / (2-cyanopyrimidin-5-yl)boronic acid

(2-CYANOPYRIMIDIN-5-YL)BORONIC ACID | Boronic acid, B-(2-cyano-5-pyrimidinyl)- | MFCD10697511

Standard CAS: 1164100-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1164100-81-5
Multi CAS
No
Molecular Formula
C5H4BN3O2
Molecular Weight
148.920000
Exact Mass
149.039657
SMILES
B(C1=CN=C(N=C1)C#N)(O)O
InChI
InChI=1S/C5H4BN3O2/c7-1-5-8-2-4(3-9-5)6(10)11/h2-3,10-11H
InChIKey
FNCAXVHODMJGMN-UHFFFAOYSA-N
Synonyms
(2-CYANOPYRIMIDIN-5-YL)BORONIC ACID Boronic acid, B-(2-cyano-5-pyrimidinyl)- MFCD10697511 C5H4BN3O2 2-cyanopyrimidin-5-ylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
36.57
TPSA
90.03

LogP / Solubility

WLOGP
-1.97
MLOGP
-1.74
XLogP3
-1.97
Consensus LogP
-1.89
Log S (ESOL)
0.14
Class (ESOL)
Highly soluble
Log S (Ali)
0.64
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.89
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.03

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
1.5

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