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CAS 1312611-41-8 tert-butyl 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ylcarbaMate molecular structure lightbox
CAS RN: 1312611-41-8

tert-butyl 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ylcarbaMate

  • Product code: SSC-038014
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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 1312611-41-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1312611-41-8 / tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate

Standard CAS: 1312611-41-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312611-41-8
Multi CAS
No
Molecular Formula
C21H28BNO4
Molecular Weight
369.300000
Exact Mass
369.211139
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(C=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H28BNO4/c1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22/h8-13H,1-7H3,(H,23,24)
InChIKey
AGHCJCKEBFQSMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.52
TPSA
56.79

LogP / Solubility

WLOGP
4.49
MLOGP
3.97
XLogP3
4.49
Consensus LogP
4.32
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.79

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

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