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CAS 14132-51-5 BENZALDEHYDE-D6 molecular structure lightbox
CAS RN: 14132-51-5

BENZALDEHYDE-D6

  • Product code: SSC-051683
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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: 10g
  • 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 14132-51-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

14132-51-5 / 2,3,4,5,6-pentadeuteriobenzaldehyde

Standard CAS: 14132-51-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14132-51-5
Multi CAS
No
Molecular Formula
C7H6O
Molecular Weight
111.150000
Exact Mass
111.073249
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C=O)[2H])[2H]
InChI
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D
InChIKey
HUMNYLRZRPPJDN-RALIUCGRSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
31.83
TPSA
17.07

LogP / Solubility

WLOGP
1.5
MLOGP
1.31
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-2.3

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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