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CAS 1014614-07-3 (2-METHYL-1H-PYRROLO[2,3-B]PYRIDIN-4-YL)BORONIC ACID molecular structure lightbox
CAS RN: 1014614-07-3

(2-METHYL-1H-PYRROLO[2,3-B]PYRIDIN-4-YL)BORONIC ACID

  • Product code: SSC-002281
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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 1014614-07-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1014614-07-3 / (2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)boronic acid

(2-Methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)boronic acid | {2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}boronic acid | MFCD16036274

Standard CAS: 1014614-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1014614-07-3
Multi CAS
No
Molecular Formula
C8H9BN2O2
Molecular Weight
175.980000
Exact Mass
176.075708
SMILES
B(C1=C2C=C(NC2=NC=C1)C)(O)O
InChI
InChI=1S/C8H9BN2O2/c1-5-4-6-7(9(12)13)2-3-10-8(6)11-5/h2-4,12-13H,1H3,(H,10,11)
InChIKey
BWINJCUMISTMGA-UHFFFAOYSA-N
Synonyms
(2-Methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)boronic acid {2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}boronic acid MFCD16036274 Boronic acid, B-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)- B-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)Boronic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
50.66
TPSA
69.14

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.4
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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