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CAS 1202794-01-1 tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)allyl]carbamate molecular structure lightbox
CAS RN: 1202794-01-1

tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)allyl]carbamate

  • Product code: SSC-021144
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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 1202794-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1202794-01-1 / tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

Tert-butyl n-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]carbamate | tert-butyl N-(2-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl)carbamate | RefChem:895585

Standard CAS: 1202794-01-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1202794-01-1
Multi CAS
No
Molecular Formula
C14H26BNO4
Molecular Weight
283.170000
Exact Mass
283.195489
SMILES
B1(OC(C(O1)(C)C)(C)C)C(=C)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C14H26BNO4/c1-10(9-16-11(17)18-12(2,3)4)15-19-13(5,6)14(7,8)20-15/h1,9H2,2-8H3,(H,16,17)
InChIKey
QACWDBPHSRQMNX-UHFFFAOYSA-N
Synonyms
Tert-butyl n-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]carbamate tert-butyl N-(2-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl)carbamate RefChem:895585 822-290-5 tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)allyl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.46
TPSA
56.79

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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