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CAS 1027076-19-2 5-tert-butyl-2-chloro-1,3-benzoxazole molecular structure lightbox
CAS RN: 1027076-19-2

5-tert-butyl-2-chloro-1,3-benzoxazole

  • Product code: SSC-004033
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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 1027076-19-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1027076-19-2 / 5-tert-butyl-2-chloro-1,3-benzoxazole

5-tert-butyl-2-chloro-1,3-benzoxazole | 5-(tert-Butyl)-2-chlorobenzo[d]oxazole | 5-(tert-butyl)-2-chlorobenzoxazole

Standard CAS: 1027076-19-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1027076-19-2
Multi CAS
No
Molecular Formula
C11H12ClNO
Molecular Weight
209.670000
Exact Mass
209.060742
SMILES
CC(C)(C)C1=CC2=C(C=C1)OC(=N2)Cl
InChI
InChI=1S/C11H12ClNO/c1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9/h4-6H,1-3H3
InChIKey
DSJHZFICMUDISP-UHFFFAOYSA-N
Synonyms
5-tert-butyl-2-chloro-1,3-benzoxazole 5-(tert-Butyl)-2-chlorobenzo[d]oxazole 5-(tert-butyl)-2-chlorobenzoxazole MFCD11053025 Benzoxazole, 2-chloro-5-(1,1-dimethylethyl)-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.72
TPSA
26.03

LogP / Solubility

WLOGP
3.78
MLOGP
3.33
XLogP3
4.4
Consensus LogP
3.84
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

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

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