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CAS 13372-81-1 CINNAMALDEHYDE OXIME molecular structure lightbox
CAS RN: 13372-81-1

CINNAMALDEHYDE OXIME

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 1g / 5g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS13372-81-1
  • Purity/Analytical Methods: >99.0%
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13372-81-1 / (NE)-N-[(E)-3-phenylprop-2-enylidene]hydroxylamine

Standard CAS: 13372-81-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13372-81-1
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C1=CC=C(C=C1)/C=C/C=N/O
InChI
InChI=1S/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H/b7-4+,10-8+
InChIKey
RUQDOYIAKHIMAN-DAAQNPAKSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.75
TPSA
32.59

LogP / Solubility

WLOGP
2.16
MLOGP
1.89
XLogP3
2.2
Consensus LogP
2.08
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.08

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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