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CAS 1185427-07-9 1-BOC-5-cyanoindole-3-boronic acid, pinacol ester molecular structure lightbox
CAS RN: 1185427-07-9

1-BOC-5-cyanoindole-3-boronic acid, pinacol ester

  • Product code: SSC-018397
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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 1185427-07-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1185427-07-9 / tert-butyl 5-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

1-BOC-5-cyanoindole-3-boronic acid, pinacol ester | RefChem:430103 | 800-505-3

Standard CAS: 1185427-07-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1185427-07-9
Multi CAS
Yes
Molecular Formula
C20H25BN2O4
Molecular Weight
368.200000
Exact Mass
368.190737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=C3)C#N)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H25BN2O4/c1-18(2,3)25-17(24)23-12-15(14-10-13(11-22)8-9-16(14)23)21-26-19(4,5)20(6,7)27-21/h8-10,12H,1-7H3
InChIKey
QNZAWXNUNJJATF-UHFFFAOYSA-N
Synonyms
1-BOC-5-cyanoindole-3-boronic acid, pinacol ester RefChem:430103 800-505-3 tert-Butyl 5-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate MFCD15143604

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
104
TPSA
73.48

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41

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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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