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CAS 221638-74-0 2-(CHLOROMETHYL)-6-NITRO-1,3-BENZOXAZOLE molecular structure lightbox
CAS RN: 221638-74-0

2-(CHLOROMETHYL)-6-NITRO-1,3-BENZOXAZOLE

  • Product code: SSC-106616
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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: 5g
  • 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 221638-74-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

221638-74-0 / 2-(chloromethyl)-6-nitro-1,3-benzoxazole

Standard CAS: 221638-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221638-74-0
Multi CAS
No
Molecular Formula
C8H5ClN2O3
Molecular Weight
212.590000
Exact Mass
211.998870
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])OC(=N2)CCl
InChI
InChI=1S/C8H5ClN2O3/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H,4H2
InChIKey
LPTHKRDEKSFWAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.22
TPSA
69.17

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2
Consensus LogP
2.22
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.26

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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