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CAS 101495-34-5 4-nitro-1,3-benzoxazole-2-thiol molecular structure lightbox
CAS RN: 101495-34-5

4-nitro-1,3-benzoxazole-2-thiol

  • Product code: SSC-002326
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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 101495-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

101495-34-5 / 4-nitro-3H-1,3-benzoxazole-2-thione

4-NITRO-1,3-BENZOXAZOLE-2-THIOL | 4-NITROBENZO[D]OXAZOLE-2-THIOL | 4-nitro-3H-1,3-benzoxazole-2-thione

Standard CAS: 101495-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101495-34-5
Multi CAS
No
Molecular Formula
C7H4N2O3S
Molecular Weight
196.190000
Exact Mass
195.994263
SMILES
C1=CC(=C2C(=C1)OC(=S)N2)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O3S/c10-9(11)4-2-1-3-5-6(4)8-7(13)12-5/h1-3H,(H,8,13)
InChIKey
ONAAWIBLPPKLTQ-UHFFFAOYSA-N
Synonyms
4-NITRO-1,3-BENZOXAZOLE-2-THIOL 4-NITROBENZO[D]OXAZOLE-2-THIOL 4-nitro-3H-1,3-benzoxazole-2-thione 4-Nitrobenzoxazole-2(3H)-thione MFCD11844841

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.05
TPSA
72.07

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
1.6
Consensus LogP
2.04
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

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