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CAS 1443987-72-1 (1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)boronic acid molecular structure lightbox
CAS RN: 1443987-72-1

(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)boronic acid

  • Product code: SSC-055633
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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: 0.25g
  • 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 1443987-72-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1443987-72-1 / (1,3-dimethyl-2-oxobenzimidazol-5-yl)boronic acid

Standard CAS: 1443987-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443987-72-1
Multi CAS
No
Molecular Formula
C9H11BN2O3
Molecular Weight
206.010000
Exact Mass
206.086272
SMILES
B(C1=CC2=C(C=C1)N(C(=O)N2C)C)(O)O
InChI
InChI=1S/C9H11BN2O3/c1-11-7-4-3-6(10(14)15)5-8(7)12(2)9(11)13/h3-5,14-15H,1-2H3
InChIKey
ZXMMAFWVKSOOTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.99
TPSA
67.39

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.27
XLogP3
-1.44
Consensus LogP
-1.38
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.21
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.08
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

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

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