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CAS 1035235-28-9 N-BOC-isoindoline-4-boronic acid, pinacol ester molecular structure lightbox
CAS RN: 1035235-28-9

N-BOC-isoindoline-4-boronic acid, pinacol ester

  • Product code: SSC-005097
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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: >97%
  • 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 1035235-28-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

1035235-28-9 / tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindole-2-carboxylate

tert-Butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-2-carboxylate | DTXSID901110992 | 1,1-Dimethylethyl 1,3-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindole-2-carboxylate

Standard CAS: 1035235-28-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1035235-28-9
Multi CAS
Yes
Molecular Formula
C19H28BNO4
Molecular Weight
345.200000
Exact Mass
345.211139
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3CN(CC3=CC=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H28BNO4/c1-17(2,3)23-16(22)21-11-13-9-8-10-15(14(13)12-21)20-24-18(4,5)19(6,7)25-20/h8-10H,11-12H2,1-7H3
InChIKey
OFSNRLCTQYDTQE-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-2-carboxylate DTXSID901110992 1,1-Dimethylethyl 1,3-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindole-2-carboxylate RefChem:410015 DTXCID701542608

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
97.64
TPSA
48

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
3.24
Consensus LogP
3.12
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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