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CAS 1025719-20-3 2-Methyl-7-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole molecular structure lightbox
CAS RN: 1025719-20-3

2-Methyl-7-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole

  • Product code: SSC-003836
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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: 0.25g, 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 1025719-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1025719-20-3 / 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole | DTXSID00719887 | RefChem:263648

Standard CAS: 1025719-20-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1025719-20-3
Multi CAS
No
Molecular Formula
C14H18BNO3
Molecular Weight
259.110000
Exact Mass
259.137974
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)N=C(O3)C
InChI
InChI=1S/C14H18BNO3/c1-9-16-11-8-6-7-10(12(11)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
InChIKey
ZXAPMRKCTBADND-UHFFFAOYSA-N
Synonyms
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole DTXSID00719887 RefChem:263648 DTXCID10670632 2-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZO[D]OXAZOLE

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
74.46
TPSA
44.49

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.44
Consensus LogP
2.34
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
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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