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CAS 1073371-71-7 4-(N-Boc-phenylaminomethyl)benzeneboronic acid pinacol ester molecular structure lightbox
CAS RN: 1073371-71-7

4-(N-Boc-phenylaminomethyl)benzeneboronic acid pinacol ester

  • Product code: SSC-008931
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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 1073371-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1073371-71-7 / tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate

[4-(Phenyl-BOC-aminomethyl)phenyl] boronic acid pinacol ester | (4-(Phenyl-BOC-aminomethyl)phenyl) boronic acid pinacol ester | RefChem:402287

Standard CAS: 1073371-71-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073371-71-7
Multi CAS
No
Molecular Formula
C24H32BNO4
Molecular Weight
409.300000
Exact Mass
409.242439
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(C3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3
InChIKey
YDCLTCJXOKINJZ-UHFFFAOYSA-N
Synonyms
[4-(Phenyl-BOC-aminomethyl)phenyl] boronic acid pinacol ester (4-(Phenyl-BOC-aminomethyl)phenyl) boronic acid pinacol ester RefChem:402287 806-613-7 4-(N-BOC-PHENYLAMINOMETHYL)BENZENEBORONIC ACID PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
121.02
TPSA
48

LogP / Solubility

WLOGP
4.93
MLOGP
4.36
XLogP3
4.93
Consensus LogP
4.74
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
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)
-1.72

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

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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