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CAS 1207448-58-5 4-((6-Bromohexyl)oxy)-2-hydroxybenzaldehyde molecular structure lightbox
CAS RN: 1207448-58-5

4-((6-Bromohexyl)oxy)-2-hydroxybenzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250531 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1207448-58-5
  • Purity/Analytical Methods: >99.0%
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1207448-58-5 / 4-(6-bromohexoxy)-2-hydroxybenzaldehyde

4-((6-bromohexyl)oxy)-2-hydroxybenzaldehyde | MFCD32856634 | SCHEMBL16873691

Standard CAS: 1207448-58-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207448-58-5
Multi CAS
Yes
Molecular Formula
C13H17BrO3
Molecular Weight
301.180000
Exact Mass
300.036110
SMILES
C1=CC(=C(C=C1OCCCCCCBr)O)C=O
InChI
InChI=1S/C13H17BrO3/c14-7-3-1-2-4-8-17-12-6-5-11(10-15)13(16)9-12/h5-6,9-10,16H,1-4,7-8H2
InChIKey
ZJVKHTBOYQIFGT-UHFFFAOYSA-N
Synonyms
4-((6-bromohexyl)oxy)-2-hydroxybenzaldehyde MFCD32856634 SCHEMBL16873691 ZJVKHTBOYQIFGT-UHFFFAOYSA-N 4-(6-bromohexoxy)-2-hydroxybenzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.25
TPSA
46.53

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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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