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CAS 1072946-54-3 3-(2-(Piperidin-1-yl)ethylcarbamoyl)phenylboronic acid molecular structure lightbox
CAS RN: 1072946-54-3

3-(2-(Piperidin-1-yl)ethylcarbamoyl)phenylboronic acid

  • Product code: SSC-008794
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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 1072946-54-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1072946-54-3 / [3-(2-piperidin-1-ylethylcarbamoyl)phenyl]boronic acid

(3-((2-(Piperidin-1-yl)ethyl)carbamoyl)phenyl)boronic acid | 3-(2-(PIPERIDIN-1-YL)ETHYLCARBAMOYL)PHENYLBORONIC ACID | MFCD11053842

Standard CAS: 1072946-54-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-54-3
Multi CAS
No
Molecular Formula
C14H21BN2O3
Molecular Weight
276.140000
Exact Mass
276.164523
SMILES
B(C1=CC(=CC=C1)C(=O)NCCN2CCCCC2)(O)O
InChI
InChI=1S/C14H21BN2O3/c18-14(12-5-4-6-13(11-12)15(19)20)16-7-10-17-8-2-1-3-9-17/h4-6,11,19-20H,1-3,7-10H2,(H,16,18)
InChIKey
GYWYZQDPLDJVNG-UHFFFAOYSA-N
Synonyms
(3-((2-(Piperidin-1-yl)ethyl)carbamoyl)phenyl)boronic acid 3-(2-(PIPERIDIN-1-YL)ETHYLCARBAMOYL)PHENYLBORONIC ACID MFCD11053842 [3-(2-piperidin-1-ylethylcarbamoyl)phenyl]boronic acid [3-[2-(1-piperidyl)ethylcarbamoyl]phenyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
78.89
TPSA
72.8

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.36
XLogP3
-0.42
Consensus LogP
-0.4
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-4.7

Drug-likeness / Medicinal Chemistry

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

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