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CAS 1314495-37-8 4,4,5,5-tetramethyl-2-(1-phenylcyclopropyl)-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1314495-37-8

4,4,5,5-tetramethyl-2-(1-phenylcyclopropyl)-1,3,2-dioxaborolane

  • Product code: SSC-038353
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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 1314495-37-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1314495-37-8 / 4,4,5,5-tetramethyl-2-(1-phenylcyclopropyl)-1,3,2-dioxaborolane

Standard CAS: 1314495-37-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314495-37-8
Multi CAS
No
Molecular Formula
C15H21BO2
Molecular Weight
244.140000
Exact Mass
244.163460
SMILES
B1(OC(C(O1)(C)C)(C)C)C2(CC2)C3=CC=CC=C3
InChI
InChI=1S/C15H21BO2/c1-13(2)14(3,4)18-16(17-13)15(10-11-15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKey
UTULJTCRWPIQAE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
73.44
TPSA
18.46

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.35
Consensus LogP
3.22
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

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

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