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CAS 1174038-67-5 tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridine-1-carboxylate molecular structure lightbox
CAS RN: 1174038-67-5

tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

  • Product code: SSC-017271
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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 1174038-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1174038-67-5 / tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate

TERT-BUTYL 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-C]PYRIDINE-1-CARBOXYLATE | MFCD16660076 | 1-BOC-6-AZAINDOLE-3-BORONIC ACID PINACOL ESTER

Standard CAS: 1174038-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1174038-67-5
Multi CAS
No
Molecular Formula
C18H25BN2O4
Molecular Weight
344.200000
Exact Mass
344.190737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CN=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-11-13(12-8-9-20-10-14(12)21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKey
PLTWOZMQRQBRMO-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-C]PYRIDINE-1-CARBOXYLATE MFCD16660076 1-BOC-6-AZAINDOLE-3-BORONIC ACID PINACOL ESTER tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
97.08
TPSA
62.58

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

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

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