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CAS 13670-39-8 1-(4,5-dihydrooxazol-2-yl)acetone molecular structure lightbox
CAS RN: 13670-39-8

1-(4,5-dihydrooxazol-2-yl)acetone

  • Product code: SSC-045722
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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: 0.25g
  • 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 13670-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

13670-39-8 / 1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-one

Standard CAS: 13670-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13670-39-8
Multi CAS
No
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
SMILES
CC(=O)CC1=NCCO1
InChI
InChI=1S/C6H9NO2/c1-5(8)4-6-7-2-3-9-6/h2-4H2,1H3
InChIKey
MZKKDCLSTQPJPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
33.55
TPSA
38.66

LogP / Solubility

WLOGP
0.39
MLOGP
0.34
XLogP3
-0.3
Consensus LogP
0.14
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.05
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)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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