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CAS 1170613-55-4 A 967079 molecular structure lightbox
CAS RN: 1170613-55-4

A 967079

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260108 5mg / 10mg / 50mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-016885
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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 1170613-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1170613-55-4 / (NE)-N-[(E)-1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine

A 967079 | A-967079 | 1-Penten-3-one, 1-(4-fluorophenyl)-2-methyl-, oxime, (1E,3E)-

Standard CAS: 1170613-55-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1170613-55-4
Multi CAS
Yes
Molecular Formula
C12H14FNO
Molecular Weight
207.240000
Exact Mass
207.105942
SMILES
CC/C(=N\O)/C(=C/C1=CC=C(C=C1)F)/C
InChI
InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12+
InChIKey
HKROEBDHHKMNBZ-CHBKHGQFSA-N
Synonyms
A 967079 A-967079 1-Penten-3-one, 1-(4-fluorophenyl)-2-methyl-, oxime, (1E,3E)- S15N98QQ2K A967079

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.56
TPSA
32.59

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
3.2
Consensus LogP
3.24
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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