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CAS 1334019-92-9 Carbonochloridic acid, [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl ester molecular structure lightbox
CAS RN: 1334019-92-9

Carbonochloridic acid, [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl ester

  • Product code: SSC-040089
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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 1334019-92-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1334019-92-9 / [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl carbonochloridate

Standard CAS: 1334019-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334019-92-9
Multi CAS
No
Molecular Formula
C14H18BClO4
Molecular Weight
296.550000
Exact Mass
296.098667
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)COC(=O)Cl
InChI
InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)11-7-5-10(6-8-11)9-18-12(16)17/h5-8H,9H2,1-4H3
InChIKey
RRWXWRCAEZWWCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.2
TPSA
44.76

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.5

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

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