![CAS 1823265-04-8 4-Boc-6-ethynyl-3,4-dihydro-2H-benzo[b][1,4]oxazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1823265-04-8.gif)
CAS RN: 1823265-04-8
4-Boc-6-ethynyl-3,4-dihydro-2H-benzo[b][1,4]oxazine
- Product code: SSC-083518
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1823265-04-8 / tert-butyl 6-ethynyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
Basic Information
CAS
1823265-04-8
Multi CAS
No
Molecular Formula
C15H17NO3
Molecular Weight
259.300000
Exact Mass
259.120843
SMILES
CC(C)(C)OC(=O)N1CCOC2=C1C=C(C=C2)C#C
InChI
InChI=1S/C15H17NO3/c1-5-11-6-7-13-12(10-11)16(8-9-18-13)14(17)19-15(2,3)4/h1,6-7,10H,8-9H2,2-4H3
InChIKey
KNVWACBFDMBFFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.45
TPSA
38.77
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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