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CAS 1312789-54-0 Pinacol 3-bromobenzylaminophenylboronic acid molecular structure lightbox
CAS RN: 1312789-54-0

Pinacol 3-bromobenzylaminophenylboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250627 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINP905280
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1312789-54-0 / N-[(3-bromophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Standard CAS: 1312789-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312789-54-0
Multi CAS
No
Molecular Formula
C19H23BBrNO2
Molecular Weight
388.100000
Exact Mass
387.100520
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NCC3=CC(=CC=C3)Br
InChI
InChI=1S/C19H23BBrNO2/c1-18(2)19(3,4)24-20(23-18)15-8-10-17(11-9-15)22-13-14-6-5-7-16(21)12-14/h5-12,22H,13H2,1-4H3
InChIKey
YYIRXMMVMXNVLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
103.63
TPSA
30.49

LogP / Solubility

WLOGP
4.36
MLOGP
3.86
XLogP3
4.36
Consensus LogP
4.19
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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