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CAS 1799628-14-0 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carbonitrile molecular structure lightbox
CAS RN: 1799628-14-0

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-080323
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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 1799628-14-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1799628-14-0 / 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-2-carbonitrile

Standard CAS: 1799628-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799628-14-0
Multi CAS
No
Molecular Formula
C12H17BN2O2
Molecular Weight
232.090000
Exact Mass
232.138308
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=C2)C#N)C
InChI
InChI=1S/C12H17BN2O2/c1-11(2)12(3,4)17-13(16-11)9-6-10(7-14)15(5)8-9/h6,8H,1-5H3
InChIKey
JYUNTMLNIMKARP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
65.84
TPSA
47.18

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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

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