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CAS 1132940-88-5 N-(6-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-naphthalen-2-yl)MethanesulfonaMide molecular structure lightbox
CAS RN: 1132940-88-5

N-(6-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-naphthalen-2-yl)MethanesulfonaMide

  • Product code: SSC-013447
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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: 0.25g
  • 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 1132940-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1132940-88-5 / N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanesulfonamide

N-(6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)NAPHTHALEN-2-YL)METHANESULFONAMIDE | MFCD13191641 | N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanesulfonamide

Standard CAS: 1132940-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1132940-88-5
Multi CAS
No
Molecular Formula
C17H22BNO4S
Molecular Weight
347.200000
Exact Mass
347.136260
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C
InChI
InChI=1S/C17H22BNO4S/c1-16(2)17(3,4)23-18(22-16)14-8-6-13-11-15(19-24(5,20)21)9-7-12(13)10-14/h6-11,19H,1-5H3
InChIKey
PZNVTOFDKURNCF-UHFFFAOYSA-N
Synonyms
N-(6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)NAPHTHALEN-2-YL)METHANESULFONAMIDE MFCD13191641 N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanesulfonamide (6-(METHYLSULFONAMIDO)NAPHTHALEN-2-YL)BORONIC ACID PINACOL ESTER N-(6-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-naphthalen-2-yl)MethanesulfonaMide

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
98.13
TPSA
64.63

LogP / Solubility

WLOGP
2.51
MLOGP
2.23
XLogP3
2.51
Consensus LogP
2.42
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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
No
Log Kp (skin permeation)
-3.06

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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