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CAS 1257739-16-4 2-Cyanophenylboronic acid MIDA ester molecular structure lightbox
CAS RN: 1257739-16-4

2-Cyanophenylboronic acid MIDA ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250416 1g / 5g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS1257739-16-4
  • Purity/Analytical Methods: >99.0%
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1257739-16-4 / 2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

Standard CAS: 1257739-16-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257739-16-4
Multi CAS
No
Molecular Formula
C12H11BN2O4
Molecular Weight
258.040000
Exact Mass
258.081187
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2C#N
InChI
InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,7-8H2,1H3
InChIKey
RBAKTQMELMUSRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
66.23
TPSA
79.63

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.62
XLogP3
-0.71
Consensus LogP
-0.68
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-4.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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