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CAS 1335401-74-5 Ethyl-d5 Vanillin molecular structure lightbox
CAS RN: 1335401-74-5

Ethyl-d5 Vanillin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260211 1mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1335401-74-5
  • Purity/Analytical Methods: >99.0%
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1335401-74-5 / 4-hydroxy-3-(1,1,2,2,2-pentadeuterioethoxy)benzaldehyde

Standard CAS: 1335401-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1335401-74-5
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
171.200000
Exact Mass
171.094378
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)C=O)O
InChI
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3/i1D3,2D2
InChIKey
CBOQJANXLMLOSS-ZBJDZAJPSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.66
TPSA
46.53

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.6

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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