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CAS 115615-02-6 (2,3-Dihydro-3-oxo-4H-benzo[b][1,4]oxazin-4-yl)acetonitrile, 4-(Cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine molecular structure lightbox
CAS RN: 115615-02-6

(2,3-Dihydro-3-oxo-4H-benzo[b][1,4]oxazin-4-yl)acetonitrile, 4-(Cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine

  • Product code: SSC-015376
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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: ＞97%
  • 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 115615-02-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

115615-02-6 / 2-(3-oxo-1,4-benzoxazin-4-yl)acetonitrile

4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one | 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-acetonitrile | 2-(3-Oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetonitrile

Standard CAS: 115615-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115615-02-6
Multi CAS
No
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
SMILES
C1C(=O)N(C2=CC=CC=C2O1)CC#N
InChI
InChI=1S/C10H8N2O2/c11-5-6-12-8-3-1-2-4-9(8)14-7-10(12)13/h1-4H,6-7H2
InChIKey
GIAYQAAXNNMIET-UHFFFAOYSA-N
Synonyms
4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-acetonitrile 2-(3-Oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetonitrile 2-(3-oxo-1,4-benzoxazin-4-yl)acetonitrile MFCD00268751

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.9
TPSA
53.33

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.8
Consensus LogP
0.85
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.2

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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