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CAS 1175298-09-5 tert-Butyl (3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbaMate molecular structure lightbox
CAS RN: 1175298-09-5

tert-Butyl (3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbaMate

  • Product code: SSC-017391
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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: 0.1g, 0.25g, 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 1175298-09-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1175298-09-5 / tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate

tert-Butyl (3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbamate | tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate | MFCD12032213

Standard CAS: 1175298-09-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1175298-09-5
Multi CAS
Yes
Molecular Formula
C17H30BNO4
Molecular Weight
323.200000
Exact Mass
323.226789
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCCC(C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H30BNO4/c1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h9,13H,8,10-11H2,1-7H3,(H,19,20)
InChIKey
MFPBSOYHSNYOKC-UHFFFAOYSA-N
Synonyms
tert-Butyl (3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbamate tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate MFCD12032213 tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enylcarbamate tert-Butyl (3-(4,4,5,5-tetramethyl-1,3,2-dioxa-borolan-2-yl)cyclohex-3-en-1-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.17
TPSA
56.79

LogP / Solubility

WLOGP
3.62
MLOGP
3.2
XLogP3
3.62
Consensus LogP
3.48
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

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
3

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