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CAS 1207290-13-8 4-fluoro-2-(hex-1-yn-1-yl)benzaldehyde molecular structure lightbox
CAS RN: 1207290-13-8

4-fluoro-2-(hex-1-yn-1-yl)benzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260414 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINF887768
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1207290-13-8 / 4-fluoro-2-hex-1-ynylbenzaldehyde

4-Fluoro-2-(hex-1-yn-1-yl)benzaldehyde | starbld0046053

Standard CAS: 1207290-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207290-13-8
Multi CAS
No
Molecular Formula
C13H13FO
Molecular Weight
204.240000
Exact Mass
204.095043
SMILES
CCCCC#CC1=C(C=CC(=C1)F)C=O
InChI
InChI=1S/C13H13FO/c1-2-3-4-5-6-11-9-13(14)8-7-12(11)10-15/h7-10H,2-4H2,1H3
InChIKey
ZZUZLSYSCZRLTE-UHFFFAOYSA-N
Synonyms
4-Fluoro-2-(hex-1-yn-1-yl)benzaldehyde starbld0046053

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
58.19
TPSA
17.07

LogP / Solubility

WLOGP
3.18
MLOGP
2.8
XLogP3
3.8
Consensus LogP
3.26
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-1.71

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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