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CAS 151719-92-5 4-(3-CHLOROPROPOXY)-M-ANISALDEHYDE molecular structure lightbox
CAS RN: 151719-92-5

4-(3-CHLOROPROPOXY)-M-ANISALDEHYDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS151719-92-5
  • Purity/Analytical Methods: >99.0%
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151719-92-5 / 4-(3-chloropropoxy)-3-methoxybenzaldehyde

Standard CAS: 151719-92-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
151719-92-5
Multi CAS
No
Molecular Formula
C11H13ClO3
Molecular Weight
228.670000
Exact Mass
228.055322
SMILES
COC1=C(C=CC(=C1)C=O)OCCCCl
InChI
InChI=1S/C11H13ClO3/c1-14-11-7-9(8-13)3-4-10(11)15-6-2-5-12/h3-4,7-8H,2,5-6H2,1H3
InChIKey
SPGULLHQDRWGDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
59.21
TPSA
35.53

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.2
Consensus LogP
2.31
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly 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)
-2.33

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501

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