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CAS 22244-18-4 N-PROPYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBOXAMIDE molecular structure lightbox
CAS RN: 22244-18-4

N-PROPYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBOXAMIDE

  • Product code: SSC-107085
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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 22244-18-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22244-18-4 / N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

Standard CAS: 22244-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22244-18-4
Multi CAS
No
Molecular Formula
C12H16N2O2
Molecular Weight
220.270000
Exact Mass
220.121178
SMILES
CCCNC(=O)C1CNC2=CC=CC=C2O1
InChI
InChI=1S/C12H16N2O2/c1-2-7-13-12(15)11-8-14-9-5-3-4-6-10(9)16-11/h3-6,11,14H,2,7-8H2,1H3,(H,13,15)
InChIKey
MNXXJUKTNKKCCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.65
TPSA
50.36

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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