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CAS 1110662-18-4 2,2-DIMETHYL-7-NITRO-2H-BENZO[E][1,3]OXAZIN-4(3H)-ONE molecular structure lightbox
CAS RN: 1110662-18-4

2,2-DIMETHYL-7-NITRO-2H-BENZO[E][1,3]OXAZIN-4(3H)-ONE

  • Product code: SSC-011944
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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 1110662-18-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1110662-18-4 / 2,2-dimethyl-7-nitro-3H-1,3-benzoxazin-4-one

2,2-Dimethyl-7-nitro-2H-benzo[e][1,3]oxazin-4(3H)-one | 2,2-dimethyl-7-nitro-3H-1,3-benzoxazin-4-one | 2,2-dimethyl-7-nitro-2,3-dihydro-4H-benzo[e][1,3]oxazin-4-one

Standard CAS: 1110662-18-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1110662-18-4
Multi CAS
Yes
Molecular Formula
C10H10N2O4
Molecular Weight
222.200000
Exact Mass
222.064057
SMILES
CC1(NC(=O)C2=C(O1)C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C10H10N2O4/c1-10(2)11-9(13)7-4-3-6(12(14)15)5-8(7)16-10/h3-5H,1-2H3,(H,11,13)
InChIKey
CZHKQCMWJAWKGO-UHFFFAOYSA-N
Synonyms
2,2-Dimethyl-7-nitro-2H-benzo[e][1,3]oxazin-4(3H)-one 2,2-dimethyl-7-nitro-3H-1,3-benzoxazin-4-one 2,2-dimethyl-7-nitro-2,3-dihydro-4H-benzo[e][1,3]oxazin-4-one MFCD13152343 SCHEMBL3029707

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.27
TPSA
81.47

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.5
Consensus LogP
1.41
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

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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