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CAS 1207594-32-8 6-Ethynylbenzo[d]oxazol-2(3H)-one molecular structure lightbox
CAS RN: 1207594-32-8

6-Ethynylbenzo[d]oxazol-2(3H)-one

  • Product code: SSC-021989
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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: 0.1g, 0.25g, 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 1207594-32-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1207594-32-8 / 6-ethynyl-3H-1,3-benzoxazol-2-one

6-Ethynylbenzo[d]oxazol-2(3H)-one | MFCD24615421 | 6-ethynyl-3H-1,3-benzoxazol-2-one

Standard CAS: 1207594-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207594-32-8
Multi CAS
No
Molecular Formula
C9H5NO2
Molecular Weight
159.140000
Exact Mass
159.032028
SMILES
C#CC1=CC2=C(C=C1)NC(=O)O2
InChI
InChI=1S/C9H5NO2/c1-2-6-3-4-7-8(5-6)12-9(11)10-7/h1,3-5H,(H,10,11)
InChIKey
ZJSMNMOUCGSDQD-UHFFFAOYSA-N
Synonyms
6-Ethynylbenzo[d]oxazol-2(3H)-one MFCD24615421 6-ethynyl-3H-1,3-benzoxazol-2-one 6-Ethynyl-2(3h)-benzoxazolone AC3197

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.77
TPSA
46

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.4
Consensus LogP
1.16
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.91

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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