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CAS 120101-66-8 7-NITRO-4-(PYRIDINE-2-YLMETHYL)-1,4-BENZOXAZIN-3(4H)-ONE molecular structure lightbox
CAS RN: 120101-66-8

7-NITRO-4-(PYRIDINE-2-YLMETHYL)-1,4-BENZOXAZIN-3(4H)-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260520 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-020887
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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 120101-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

120101-66-8 / 7-nitro-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one

7-Nitro-4-(pyridin-2-ylmethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one | MFCD21603877 | 7-nitro-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one

Standard CAS: 120101-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120101-66-8
Multi CAS
No
Molecular Formula
C14H11N3O4
Molecular Weight
285.250000
Exact Mass
285.074956
SMILES
C1C(=O)N(C2=C(O1)C=C(C=C2)[N+](=O)[O-])CC3=CC=CC=N3
InChI
InChI=1S/C14H11N3O4/c18-14-9-21-13-7-11(17(19)20)4-5-12(13)16(14)8-10-3-1-2-6-15-10/h1-7H,8-9H2
InChIKey
BVXQKNPVJURLCC-UHFFFAOYSA-N
Synonyms
7-Nitro-4-(pyridin-2-ylmethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one MFCD21603877 7-nitro-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one 2H-1,4-Benzoxazin-3(4H)-one, 7-nitro-4-(2-pyridinylmethyl)- 7-nitro-4-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
74.02
TPSA
85.57

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.3
Consensus LogP
1.64
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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
2.5

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